V_TS3_LB

Title:	V_TS3_LB_N
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/66286
Program:	ADF 2016
Author:	Garay Ruiz, Diego
Formula:	C32H47N2O7SV
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

90
V_TS3_LB_N
O	-5.029400	-0.376200	0.349900
C	-5.081400	-0.133700	-0.990500
C	-4.525200	-1.081400	-1.868900
C	-4.560700	-0.813100	-3.239800
C	-5.115600	0.362300	-3.764500
C	-5.664000	1.281600	-2.864100
C	-5.660800	1.049400	-1.487300
H	-3.831500	3.749700	0.985800
H	-4.115700	-1.542200	-3.923100
H	-6.095800	2.214200	-3.238300
H	-6.908000	3.562200	1.416000
V	-2.700900	2.348300	3.450600
H	-4.409600	3.793100	-0.693600
O	-2.911900	1.274400	1.928700
N	-5.338400	2.358100	0.592700
O	-4.439000	2.000300	3.919600
C	-2.448800	1.325600	0.670800
C	-3.000200	2.230500	-0.266000
C	-2.497600	2.256900	-1.566500
C	-1.485700	1.388400	-1.987400
C	-0.986900	0.469300	-1.055200
C	-1.451600	0.410200	0.261100
C	-4.150000	3.119600	0.145400
H	-2.948900	2.944500	-2.286600
H	-0.223300	-0.247600	-1.371200
C	-5.627100	1.422100	3.720800
C	-6.016300	0.367900	4.580100
C	-7.284100	-0.194100	4.418000
C	-8.187200	0.260800	3.447800
C	-7.774900	1.304600	2.611100
C	-6.509500	1.887200	2.716000
H	-7.579400	-1.014000	5.078800
H	-8.463500	1.680300	1.849400
C	-6.047800	2.952200	1.750700
H	-5.348200	3.619500	2.267200
C	-6.257400	2.030900	-0.511100
H	-7.150600	1.576500	-0.052700
H	-6.590100	2.945900	-1.043300
H	-4.084200	-0.356100	5.208600
H	-4.863800	0.697500	6.373200
O	-2.747100	3.923200	3.055900
H	-3.451000	-2.933400	-2.114300
H	-5.179300	-0.266400	-5.838600
H	-0.018600	0.953700	-3.522800
H	-0.306200	-1.353900	0.730500
H	-5.461700	-0.972100	6.175400
H	-9.575800	-1.388100	3.638400
C	-3.874000	-2.315600	-1.312000
H	-3.068500	-2.038600	-0.615600
H	-4.587000	-2.927500	-0.739100
C	-5.064700	0.650800	-5.243900
H	-5.854000	1.353800	-5.543600
H	-4.099700	1.102400	-5.527500
C	-0.947000	-0.617200	1.232200
H	-0.378200	-0.142000	2.043900
H	-1.790900	-1.137700	1.708300
C	-1.030700	1.369400	-3.423400
H	-1.705900	0.745900	-4.032100
H	-1.035400	2.376600	-3.863100
C	-9.566700	-0.334300	3.328200
H	-10.288400	0.199900	3.967200
H	-9.939500	-0.275900	2.296500
C	-5.061800	-0.101200	5.641300
O	-0.652100	2.194500	2.847700
O	-2.050500	2.331500	5.214700
O	-1.783900	0.769800	4.614500
H	-5.070200	0.524400	0.793200
N	0.224500	3.245300	2.543200
C	0.311200	4.220900	3.679200
C	-0.219900	3.932500	1.283300
H	0.603200	3.659100	4.570200
H	-0.681500	4.653900	3.817400
H	1.052800	4.988300	3.432200
H	0.515100	4.701000	1.020700
H	-1.200800	4.369600	1.480500
H	-0.296500	3.166800	0.506000
C	1.559000	2.605900	2.315300
H	1.846800	2.099400	3.240400
H	2.288300	3.377900	2.046900
H	1.437900	1.880800	1.506000
H	-0.876600	0.946200	4.266500
S	-2.553000	4.396800	6.310800
H	-3.290200	2.487000	7.565900
H	-4.771800	3.694800	5.683200
C	-4.290000	4.661800	5.871100
H	-4.801800	5.214200	6.668700
H	-4.291800	5.244600	4.943600
C	-2.762200	3.415700	7.815700
H	-1.758200	3.175100	8.183000
H	-3.308800	3.988200	8.575100

MOLECULAR INFO

Charge:

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.17000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	4.80000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-408.7718	eV
Kinetic Energy	481.2869	eV
Coulomb (Steric+OrbInt) Energy	-118.9048	eV
XC Energy	-489.9058	eV
Solvation	-0.5188	eV
Dispersion Energy	-2.4513	eV
Total Bonding Energy	-539.2657	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000008837
Orthogonalized Fragments:	0.00009581488080
SCF:	0.00020618443525

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-28.64846894	-4.10091646	6.74513473	20.22412128	21.53081498	8.42434766

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	19.607989	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.317	38.156	185.875	269.348
	Internal Energy (kcal.mol-1):	0.889	0.889	480.338	482.116
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	176.747	182.708
	G (kJ.mol-1 // kcal.mol-1)				-50347.6 // -12033.4

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry