SP_constrF9

Title:	SP_constrF9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485065
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_constrF9
Au	-0.152700	-1.885464	0.133235
C	1.046904	0.510578	1.459031
C	-0.100498	-0.043192	1.070805
C	0.019282	2.570675	1.771289
C	1.156970	1.835289	2.294920
H	1.047233	1.601340	3.353875
C	-1.401375	0.666152	1.274420
H	-2.145637	0.026720	1.753248
H	-1.803884	0.954271	0.298862
C	-1.267346	1.985697	2.137512
P	-0.234903	-3.945528	-0.901836
C	0.028868	-3.884453	-2.693418
C	0.998437	-5.127747	-0.298064
H	2.020671	0.095788	1.219978
C	-1.820711	-4.799591	-0.702871
H	-2.619932	-4.185493	-1.122318
H	-1.797544	-5.765062	-1.213855
H	-2.018827	-4.955112	0.359408
H	-0.734459	-3.252554	-3.151552
H	-0.027178	-4.889222	-3.118912
H	1.010812	-3.455346	-2.902017
H	1.999546	-4.723559	-0.460092
H	0.900682	-6.079565	-0.825549
H	0.854286	-5.288544	0.772069
H	2.125373	2.285573	2.099408
H	-2.122797	2.631213	1.959301
H	-1.234488	1.683560	3.184613
C	0.147089	3.630659	0.798483
C	-0.950172	3.981641	-0.007881
C	1.364011	4.315828	0.642886
C	-0.829385	4.971094	-0.962209
H	-1.894633	3.464577	0.094146
C	1.484369	5.324061	-0.293039
H	2.211892	4.081424	1.271388
C	0.388010	5.640061	-1.094861
H	-1.666353	5.233371	-1.596840
H	2.415191	5.865079	-0.407063
C	0.513065	6.687654	-2.078736
N	0.611441	7.522044	-2.862445

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	P11	2.306945
Au1	C3	2.067784
C2	C5	1.570250
C2	H14	1.085090
C2	C3	1.331883
C3	C7	1.495630
C4	C5	1.452348
C4	C28	1.444386
C4	C10	1.460045
C5	H25	1.085719
C5	H6	1.090028
C7	H8	1.091822
C7	H9	1.093956
C7	C10	1.582432
C10	H27	1.090315
C10	H26	1.086391
P11	C15	1.812125
P11	C13	1.811991
P11	C12	1.811925
C12	H21	1.091724
C12	H19	1.091719
C12	H20	1.092587
C13	H24	1.091705
C13	H23	1.092590
C13	H22	1.091714
C15	H18	1.091730
C15	H16	1.091699
C15	H17	1.092600
C28	C30	1.405193
C28	C29	1.406198
C29	C31	1.379981
C29	H32	1.081560
C30	C33	1.380933
C30	H34	1.081139
C31	H36	1.082618
C31	C35	1.395408
C33	H37	1.082650
C33	C35	1.394553
C35	C38	1.442602
C38	N39	1.148949

Solvation input


CPCM Dielectric	-0.08632014472843Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1154.01861223009155	Eh
Nuclear Repulsion	1561.97470801518102	Eh
Electronic Energy	-2715.90129067741054	Eh
One Electron Energy	-4708.16744207212832	Eh
Two Electron Energy	1992.26615139471755	Eh
Potential Energy	-2213.92535159589443	Eh
Kinetic Energy	1059.90673936580265	Eh
Virial Ratio	2.08879259784743

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	13.179569222	-13.587232564	-0.407663342
y	254.200191131	-254.578051052	-0.377859921
z	-17.829663523	19.819410017	1.989746494
μ [Debye]			5.251171739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.01861223	Eh
Dispersion correction	-0.10814611	Eh
Final Single Point Energy	-1154.12675834	Eh
CPCM Dielectric	-0.08632014	Eh
Nuclear Repulsion	1561.97470802	Eh

Report data

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