SP_constrF21

Title:	SP_constrF21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485062
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_constrF21
Au	-0.508474	-2.389792	0.148935
C	0.649613	-0.091054	1.654845
C	-0.496746	-0.638747	1.248038
C	-0.323737	1.874314	2.110399
C	0.723306	1.082161	2.703555
H	0.473005	0.710567	3.694221
C	-1.801809	0.025266	1.529529
H	-2.514292	-0.643887	2.016077
H	-2.239936	0.318483	0.571535
C	-1.666433	1.361402	2.375707
P	-0.517769	-4.341412	-1.081302
C	-1.457544	-4.229923	-2.625945
C	1.130853	-4.898277	-1.584836
H	1.628420	-0.385300	1.291477
C	-1.235972	-5.756358	-0.207353
H	-2.270246	-5.531457	0.059931
H	-1.208974	-6.645438	-0.841820
H	-0.669942	-5.944576	0.706923
H	-2.495581	-3.976464	-2.402349
H	-1.422405	-5.182954	-3.159062
H	-1.032054	-3.445629	-3.254901
H	1.604856	-4.126328	-2.194100
H	1.057223	-5.823144	-2.161805
H	1.743116	-5.070657	-0.697629
H	1.717213	1.516862	2.687362
H	-2.474287	2.029156	2.093479
H	-1.744928	1.095584	3.430234
C	-0.057170	2.954819	1.161063
C	-1.086032	3.830629	0.803204
C	1.224853	3.115760	0.617278
C	-0.820282	4.856046	-0.080243
H	-2.084487	3.757958	1.210070
C	1.446091	4.122380	-0.291231
H	2.047732	2.458114	0.861970
C	0.434505	5.007103	-0.644845
F	-1.795844	5.698497	-0.424506
F	2.658667	4.279727	-0.825872
N	0.692533	6.085768	-1.605853
O	1.113786	5.760369	-2.694876
O	0.463456	7.217590	-1.237897

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	2.067444
Au1	P11	2.307031
C2	C3	1.334016
C2	H14	1.084749
C2	C5	1.575328
C3	C7	1.491087
C4	C28	1.462801
C4	C5	1.440708
C4	C10	1.461609
C5	H25	1.084932
C5	H6	1.087268
C7	H8	1.091846
C7	C10	1.587326
C7	H9	1.093473
C10	H27	1.090343
C10	H26	1.085438
P11	C12	1.811499
P11	C15	1.811539
P11	C13	1.811519
C12	H20	1.092573
C12	H19	1.091676
C12	H21	1.091670
C13	H22	1.091690
C13	H23	1.092563
C13	H24	1.091658
C15	H17	1.092584
C15	H18	1.091658
C15	H16	1.091670
C28	C30	1.401851
C28	C29	1.397735
C29	H32	1.080617
C29	C31	1.379341
C30	C33	1.373906
C30	H34	1.081435
C31	F36	1.334152
C31	C35	1.384227
C33	C35	1.389634
C33	F37	1.334519
C35	N38	1.467526
N38	O39	1.212151
N38	O40	1.211977

Solvation input


CPCM Dielectric	-0.08869680665101Eh
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	-1464.87540906513686	Eh
Nuclear Repulsion	2058.64743545166857	Eh
Electronic Energy	-3523.42932227258325	Eh
One Electron Energy	-6128.89841483520468	Eh
Two Electron Energy	2605.46909256262143	Eh
Potential Energy	-2834.72144866755571	Eh
Kinetic Energy	1369.84603960241861	Eh
Virial Ratio	2.06937229930621

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	36.109766149	-37.010732563	-0.900966414
y	318.971947325	-321.949168065	-2.977220739
z	-17.697360547	20.343002438	2.645641891
μ [Debye]			10.379442272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1464.87540907	Eh
Dispersion correction	-0.11023216	Eh
Final Single Point Energy	-1464.98564122	Eh
CPCM Dielectric	-0.08869681	Eh
Nuclear Repulsion	2058.64743545	Eh

Report data

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