SP_TSEF21

Title:	SP_TSEF21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485030
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F2AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
SP_TSEF21
Au	-0.463295	-2.343495	0.109104
C	0.629874	-0.256718	1.539172
C	-0.558428	-0.546696	1.201305
C	-0.222985	1.903379	2.299027
C	0.843625	1.357515	2.939189
H	0.687450	0.704373	3.789626
C	-1.810716	0.215477	1.426959
H	-2.635253	-0.429237	1.732286
H	-2.094719	0.682967	0.480264
C	-1.565556	1.309435	2.516874
P	-0.468325	-4.292446	-1.098136
C	-1.130679	-4.097945	-2.769835
C	1.177552	-5.010326	-1.316946
H	1.690680	-0.420301	1.467674
C	-1.462584	-5.599359	-0.339800
H	-2.495964	-5.261045	-0.244635
H	-1.428928	-6.499796	-0.957631
H	-1.071215	-5.824050	0.654033
H	-2.159333	-3.737192	-2.714176
H	-1.107934	-5.056736	-3.293133
H	-0.529509	-3.369535	-3.316924
H	1.818948	-4.297379	-1.838120
H	1.107330	-5.931911	-1.899636
H	1.612099	-5.228838	-0.339798
H	1.850191	1.725614	2.775196
H	-2.367688	2.042957	2.441260
H	-1.604400	0.837615	3.498318
C	-0.047182	2.943484	1.251765
C	-1.014205	3.935016	1.092917
C	1.084050	2.934165	0.434147
C	-0.828066	4.912741	0.138018
H	-1.902132	3.979427	1.709428
C	1.228267	3.905772	-0.530412
H	1.848765	2.173262	0.520034
C	0.283661	4.911534	-0.691419
F	-1.756319	5.861870	-0.015494
F	2.312984	3.898816	-1.311787
N	0.454686	5.942391	-1.716934
O	0.678461	5.567126	-2.849502
O	0.360428	7.099489	-1.363085

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	C3	2.104861
Au1	P11	2.292567
C2	H14	1.075723
C2	C3	1.268977
C3	C7	1.483257
C4	C28	1.486433
C4	C5	1.358467
C4	C10	1.484158
C5	H25	1.084235
C5	H6	1.083618
C7	H8	1.090294
C7	C10	1.563574
C7	H9	1.093360
C10	H27	1.089658
C10	H26	1.089581
P11	C12	1.808624
P11	C15	1.808769
P11	C13	1.808906
C12	H20	1.092538
C12	H19	1.091499
C12	H21	1.091464
C13	H24	1.091511
C13	H23	1.092601
C13	H22	1.091469
C15	H17	1.092536
C15	H18	1.091494
C15	H16	1.091507
C28	C30	1.395805
C28	C29	1.394095
C29	C31	1.379285
C29	H32	1.081884
C30	C33	1.376660
C30	H34	1.082192
C31	F36	1.336438
C31	C35	1.387049
C33	C35	1.389158
C33	F37	1.336864
C35	N38	1.464103
N38	O39	1.213923
N38	O40	1.213660

Solvation input


CPCM Dielectric	-0.09011291610653Eh
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
F	1.7300
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1464.85660639256616	Eh
Nuclear Repulsion	2062.85924273262981	Eh
Electronic Energy	-3527.62223951334090	Eh
One Electron Energy	-6137.70575979404202	Eh
Two Electron Energy	2610.08352028070112	Eh
Potential Energy	-2834.74357860963073	Eh
Kinetic Energy	1369.88697221706457	Eh
Virial Ratio	2.06932662044504

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	28.760011231	-29.175009585	-0.414998354
y	313.876230239	-319.247758542	-5.371528302
z	-13.847359320	16.376649407	2.529290087
μ [Debye]			15.128043797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1464.85660639	Eh
Dispersion correction	-0.11163888	Eh
Final Single Point Energy	-1464.96824527	Eh
CPCM Dielectric	-0.09011292	Eh
Nuclear Repulsion	2062.85924273	Eh

Report data

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