SP_D21

Title:	SP_D21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396148
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F2AuNO2P
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

40
SP_D21
Au	-0.358909	-3.231747	-0.118712
C	-1.012910	-1.302615	-0.383315
C	-0.272960	-0.215579	-0.643667
C	0.286155	2.089791	-0.414082
C	-0.806732	1.198321	-0.806529
H	-0.901599	1.432311	-1.896812
C	1.230136	-0.090305	-0.791672
H	1.517153	-0.141764	-1.856286
H	1.784154	-0.872736	-0.256870
C	1.526144	1.313687	-0.256043
P	0.362715	-5.440447	0.188312
C	-0.787341	-6.472779	1.152939
C	0.617521	-6.362842	-1.361829
H	-2.094504	-1.098202	-0.314580
C	1.951012	-5.585839	1.069420
H	1.863162	-5.125414	2.064503
H	2.236788	-6.642577	1.183119
H	2.735518	-5.056785	0.508705
H	-0.934071	-6.027999	2.148114
H	-0.391256	-7.493349	1.266180
H	-1.760627	-6.516013	0.642506
H	-0.321067	-6.390088	-1.934489
H	0.944054	-7.392676	-1.151717
H	1.382047	-5.856408	-1.969046
H	-1.789204	1.428195	-0.369357
H	1.643358	1.290901	0.852090
H	2.426220	1.817256	-0.637130
C	0.169074	3.513531	-0.204851
C	-1.072635	4.148591	-0.398388
C	1.298239	4.257666	0.188039
C	-1.168755	5.514574	-0.212718
H	-1.969108	3.604726	-0.698413
C	1.171893	5.618149	0.393535
H	2.277303	3.802352	0.341562
C	-0.053816	6.253479	0.186935
N	-0.167933	7.701394	0.382667
O	-0.663791	8.333289	-0.517792
O	0.244462	8.144489	1.426287
F	-2.323459	6.125816	-0.389112
F	2.218912	6.332110	0.757273

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	C2	2.054089
Au1	P11	2.343792
C2	H14	1.102885
C2	C3	1.340506
C3	C5	1.520049
C3	C7	1.515552
C4	C10	1.471355
C4	C28	1.443787
C4	C5	1.463945
C5	H25	1.099642
C5	H6	1.119137
C7	H8	1.103825
C7	C10	1.531572
C7	H9	1.097792
C10	H27	1.099521
C10	H26	1.114548
P11	C15	1.822135
P11	C13	1.821723
P11	C12	1.821769
C12	H20	1.100577
C12	H19	1.099878
C12	H21	1.099862
C13	H24	1.099858
C13	H23	1.100604
C13	H22	1.099831
C15	H17	1.100586
C15	H16	1.099954
C15	H18	1.099886
C28	C29	1.408048
C28	C30	1.408230
C29	H32	1.090627
C29	C31	1.381891
C30	C33	1.381704
C30	H34	1.090617
C31	F39	1.318360
C31	C35	1.395991
C33	F40	1.318444
C33	C35	1.395955
C35	N36	1.465535
N36	O38	1.206460
N36	O37	1.206645

Solvation input


CPCM Dielectric	-0.09965611751314Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1464.31703573786876	Eh
Nuclear Repulsion	1967.77343936910688	Eh
Electronic Energy	-3431.98582836662399	Eh
One Electron Energy	-5948.12231901146333	Eh
Two Electron Energy	2516.13649064483934	Eh
Potential Energy	-2833.15760804141519	Eh
Kinetic Energy	1368.84057230354642	Eh
Virial Ratio	2.06974987837601
Dispersion correction	-0.017646428	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1464.31703574	Eh
Final Single Point Energy	-1464.33468217
CPCM Dielectric	-0.09965612	Eh
Nuclear Repulsion	1967.77343937	Eh
Dispersion correction	-0.017646428	Eh

Report data

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