DLPNO-CCSDparT_TSE3b-chair

Title:	DLPNO-CCSDparT_TSE3b-chair
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114531
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C10H18AuNO2P
Calculation type:	Single point
Method:	dlpno-ccsd(t) tightpno

JOB |

Atomic coordinates [Å]

33
DLPNO-CCSDparT_TSE3b-chair
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	-0.08179964884166Eh
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	-1068.96798070046748	Eh
Nuclear Repulsion	1347.89611908344318	Eh
Electronic Energy	-2416.78004479224364	Eh
One Electron Energy	-4181.47281412374468	Eh
Two Electron Energy	1764.69276933150104	Eh
Potential Energy	-2047.72661600025640	Eh
Kinetic Energy	978.75863529978903	Eh
Virial Ratio	2.09216710039350
dlpno-ccsd(t) CCSD Energy	-1072.1617126	Eh
dlpno-ccsd(t) CCSD(T) Energy	-1072.29969928
T1 diagnostic	0.016001643

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	59.000955821	-60.216618356	-1.215662535
y	22.773555190	-22.727756882	0.045798307
z	91.378360980	-89.131958630	2.246402351
μ [Debye]			6.493414102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.9679807	Eh
Final Single Point Energy	-1072.29969928	Eh
CPCM Dielectric	-0.08179965	Eh
Nuclear Repulsion	1347.89611908	Eh
dlpno-ccsd(t) CCSD Energy	-1072.1617126	Eh
dlpno-ccsd(t) CCSD(T) Energy	-1072.29969928

Report data

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