SP_alt-constrF20

Title:	SP_alt-constrF20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485053
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18F6AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_alt-constrF20
Au	-0.063914	-3.370935	-0.265345
C	-2.061760	-1.149663	-0.302793
C	-0.995435	-1.644805	-0.924024
C	-1.824347	0.876443	-1.469642
C	-2.861271	0.098417	-0.819830
H	-3.610562	-0.238136	-1.536653
C	-0.396283	-0.943314	-2.097829
H	-0.213180	-1.616719	-2.937122
H	0.564137	-0.506162	-1.811171
C	-1.305863	0.245434	-2.667470
P	0.987169	-5.285883	0.474059
C	1.322896	-5.297735	2.254540
C	0.050177	-6.807317	0.174804
H	-2.467103	-1.545722	0.622208
C	2.599506	-5.581300	-0.297761
H	3.262134	-4.739132	-0.089227
H	3.043773	-6.499337	0.094074
H	2.474623	-5.670415	-1.378641
H	1.961941	-4.450205	2.509763
H	1.820843	-6.227638	2.539374
H	0.383120	-5.206179	2.802457
H	-0.913236	-6.747076	0.684721
H	0.605133	-7.672076	0.546344
H	-0.126183	-6.921362	-0.896486
H	-3.349204	0.583520	0.019845
H	-0.686595	0.867953	-3.305805
H	-2.112850	-0.214793	-3.235249
C	-1.169703	2.009718	-0.835045
C	-1.510890	2.392451	0.467528
C	-0.168856	2.717991	-1.508044
C	-0.865405	3.443631	1.090220
H	-2.273298	1.860302	1.017059
C	0.482276	3.778344	-0.902097
H	0.104875	2.458029	-2.519788
C	0.126369	4.126405	0.394315
C	-1.271890	3.817937	2.504880
C	1.566832	4.509118	-1.673916
N	0.819980	5.258840	1.053749
F	-1.875408	2.792174	3.121079
F	-2.129267	4.851166	2.516522
F	-0.210061	4.164889	3.253534
F	1.421487	4.334168	-2.994775
F	2.790749	4.065651	-1.344422
F	1.539768	5.833143	-1.441833
O	0.166846	6.259466	1.241442
O	1.980365	5.085926	1.348664

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	2.306192
Au1	C3	2.069085
C2	C3	1.329715
C2	C5	1.569793
C2	H14	1.084801
C3	C7	1.492947
C4	C28	1.454505
C4	C10	1.449755
C4	C5	1.450101
C5	H25	1.085568
C5	H6	1.090202
C7	C10	1.601546
C7	H8	1.091519
C7	H9	1.093472
C10	H27	1.088765
C10	H26	1.085585
P11	C12	1.811896
P11	C15	1.811797
P11	C13	1.811703
C12	H19	1.091707
C12	H20	1.092612
C12	H21	1.091684
C13	H23	1.092624
C13	H22	1.091700
C13	H24	1.091683
C15	H16	1.091700
C15	H17	1.092566
C15	H18	1.091714
C28	C30	1.398668
C28	C29	1.399853
C29	H32	1.080015
C29	C31	1.381802
C30	C33	1.384013
C30	H34	1.079877
C31	C36	1.518749
C31	C35	1.390712
C33	C35	1.388705
C33	C37	1.518551
C35	N38	1.482686
C36	F41	1.344745
C36	F40	1.342681
C36	F39	1.340196
C37	F44	1.344484
C37	F43	1.342834
C37	F42	1.340299
N38	O46	1.209697
N38	O45	1.209572

Solvation input


CPCM Dielectric	-0.09516781003141Eh
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
F	1.7300
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1940.74543362124427	Eh
Nuclear Repulsion	3130.29485304779018	Eh
Electronic Energy	-5070.94115718985358	Eh
One Electron Energy	-8922.73472433708412	Eh
Two Electron Energy	3851.79356714723053	Eh
Potential Energy	-3784.89095005697527	Eh
Kinetic Energy	1844.14551643573077	Eh
Virial Ratio	2.05238193858596

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.050882914	-6.036555784	-1.985672870
y	425.516228096	-430.002931837	-4.486703741
z	28.122877280	-30.505003292	-2.382126012
μ [Debye]			13.863389346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1940.74543362	Eh
Dispersion correction	-0.12569718	Eh
Final Single Point Energy	-1940.8711308	Eh
CPCM Dielectric	-0.09516781	Eh
Nuclear Repulsion	3130.29485305	Eh

Report data

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