SP_F11

Title:	SP_F11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484977
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_F11
C	-1.485154	-1.016611	0.796378
H	-0.686303	-1.741281	0.981176
H	-2.205652	-1.498259	0.131972
C	-0.903068	0.218842	0.175700
C	-0.853044	1.358342	0.864264
H	-0.376150	2.255289	0.481357
C	-1.437012	1.562163	2.296113
H	-0.840487	2.306112	2.815030
H	-2.469953	1.907223	2.213361
C	-1.379586	0.220889	2.876651
C	-2.220996	-0.739250	2.161327
H	-2.390241	-1.672659	2.690075
H	-3.174618	-0.265804	1.924040
Au	-0.148673	0.075221	-1.743070
P	0.696401	-0.095986	-3.883246
C	-0.273801	0.781584	-5.137700
C	2.376336	0.558045	-4.070834
C	0.801071	-1.797652	-4.498824
H	-0.194538	-2.245627	-4.500332
H	1.207027	-1.809812	-5.513131
H	1.447517	-2.382499	-3.841622
H	-1.291135	0.385796	-5.152674
H	0.179784	0.656912	-6.123879
H	-0.314804	1.843570	-4.887990
H	2.386718	1.615933	-3.801300
H	2.715131	0.442498	-5.103125
H	3.052888	0.020299	-3.403795
C	-0.441382	-0.165108	3.886950
C	-0.177515	-1.530082	4.121606
C	0.241494	0.811509	4.637157
C	0.764573	-1.893082	5.063901
H	-0.685467	-2.297325	3.554474
C	1.163169	0.430817	5.595892
H	0.043861	1.866349	4.505368
C	1.430934	-0.922890	5.803395
H	0.985055	-2.939707	5.236545
H	2.160540	-1.215201	6.552905
O	1.778241	1.412948	6.305187
H	2.392377	1.020564	6.942344

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C4	1.500136
C1	H2	1.094285
C1	H3	1.092034
C1	C11	1.575271
C4	C5	1.332322
C4	Au14	2.066741
C5	C7	1.559729
C5	H6	1.085615
C7	C10	1.462648
C7	H9	1.092191
C7	H8	1.085623
C10	C11	1.463395
C10	C28	1.431756
C11	H13	1.090803
C11	H12	1.086034
Au14	P15	2.307339
P15	C18	1.812611
P15	C17	1.812492
P15	C16	1.812478
C16	H24	1.091719
C16	H22	1.091715
C16	H23	1.092626
C17	H25	1.091734
C17	H26	1.092592
C17	H27	1.091712
C18	H20	1.092596
C18	H21	1.091720
C18	H19	1.091751
C28	C29	1.409909
C28	C30	1.408159
C29	C31	1.381021
C29	H32	1.080887
C30	H34	1.081256
C30	C33	1.383324
C31	C35	1.390022
C31	H36	1.083440
C33	O38	1.358674
C33	C35	1.395449
C35	H37	1.086064
O38	H39	0.968038

Solvation input


CPCM Dielectric	-0.07469279321773Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1136.99368843298316	Eh
Nuclear Repulsion	1513.23631333430808	Eh
Electronic Energy	-2650.14809223001657	Eh
One Electron Energy	-4592.42329548362432	Eh
Two Electron Energy	1942.27520325360774	Eh
Potential Energy	-2179.93233557818712	Eh
Kinetic Energy	1042.93864714520396	Eh
Virial Ratio	2.09018271740647

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	21.745440732	-21.526016859	0.219423872
y	-13.168998291	12.107125702	-1.061872590
z	239.848974287	-237.301164032	2.547810255
μ [Debye]			7.038099282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.99368843	Eh
Dispersion correction	-0.10485464	Eh
Final Single Point Energy	-1137.09854308	Eh
CPCM Dielectric	-0.07469279	Eh
Nuclear Repulsion	1513.23631333	Eh

Report data

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