SP_TSE3b-chair_PBE0D4

Title:	SP_TSE3b-chair_PBE0D4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114592
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C10H18AuNO2P
Calculation type:	Single point
Method:	DFT ( pbe0 )

JOB |

Atomic coordinates [Å]

33
SP_TSE3b-chair_PBE0D4
P	0.207273	0.080350	-2.920965
Au	-0.451271	-0.174516	-0.672245
C	0.733485	1.788072	-3.343833
H	1.570503	2.079616	-2.703107
H	1.041789	1.840741	-4.393075
H	-0.097002	2.479185	-3.173595
C	-1.095622	-0.322139	-4.150694
H	-1.958921	0.330980	-3.995018
H	-0.712166	-0.183396	-5.166811
H	-1.412676	-1.360759	-4.020601
C	1.634483	-0.974050	-3.392975
H	1.374946	-2.026389	-3.246568
H	1.899589	-0.806655	-4.441978
H	2.491084	-0.732232	-2.757373
C	-0.991040	-0.394222	1.303985
C	-0.363517	-1.459422	2.130830
H	0.082234	-2.266018	1.546882
C	-1.677134	0.602648	2.007340
H	-2.091506	1.450462	1.466009
H	-2.202471	0.371844	2.937585
N	0.287390	0.267791	3.802079
C	-0.477160	-0.037117	5.002332
H	0.160175	-0.598708	5.687211
H	-0.776896	0.898828	5.476184
H	-1.370928	-0.631431	4.775725
C	0.853494	-0.741308	2.947566
H	1.456833	-1.487319	3.460156
C	1.629587	0.132194	1.970414
O	2.541866	-0.107955	1.236666
O	1.005549	1.379193	2.016385
C	-0.006093	1.287530	2.955076
H	-0.385640	2.236364	3.316288
H	-1.013952	-1.882244	2.905555

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
P1	C3	1.836309
P1	C11	1.836159
P1	Au2	2.356985
P1	C7	1.836237
Au2	C15	2.060366
C3	H4	1.093676
C3	H5	1.094867
C3	H6	1.093767
C7	H9	1.094889
C7	H10	1.093700
C7	H8	1.093657
C11	H13	1.094856
C11	H12	1.093715
C11	H14	1.093724
C15	C16	1.487316
C15	C18	1.399708
C16	H33	1.096377
C16	H17	1.091002
C16	C26	1.632134
C18	H20	1.092980
C18	H19	1.087903
N21	C31	1.357724
N21	C26	1.438383
N21	C22	1.455374
C22	H24	1.091041
C22	H25	1.096987
C22	H23	1.091164
C26	H27	1.087795
C26	C28	1.523205
C28	O29	1.195120
C28	O30	1.395186
O30	C31	1.383099
C31	H32	1.083889

Solvation input


CPCM Dielectric	-0.08137032278609Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
P	2.1200
Au	2.1700
C	1.8500
H	1.2000
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1073.48327150721684	Eh
Nuclear Repulsion	1347.89611908344318	Eh
Electronic Energy	-2421.29570081107295	Eh
One Electron Energy	-4183.21435307330466	Eh
Two Electron Energy	1761.91865226223172	Eh
Potential Energy	-2052.71264565132287	Eh
Kinetic Energy	979.22937414410592	Eh
Virial Ratio	2.09625313522227

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	59.000955821	-60.015333388	-1.014377567
y	22.773555190	-22.673708271	0.099846918
z	91.378360980	-88.895584163	2.482776817
μ [Debye]			6.821833522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1073.48327151	Eh
Dispersion correction	-0.03634769	Eh
Final Single Point Energy	-1073.5196192	Eh
CPCM Dielectric	-0.08137032	Eh
Nuclear Repulsion	1347.89611908	Eh

Report data

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