SP_alt-constrF21

Title:	SP_alt-constrF21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485054
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_alt-constrF21
Au	-0.026938	-2.525298	0.180178
C	1.370148	-0.223113	1.468942
C	0.174398	-0.743780	1.213361
C	0.367226	1.806875	2.102678
C	1.588894	1.064403	2.343231
H	1.668691	0.763039	3.388268
C	-1.074197	-0.039854	1.628696
H	-1.781179	-0.702410	2.131155
H	-1.575526	0.369411	0.747735
C	-0.818194	1.177793	2.641561
P	-0.252785	-4.509736	-0.972677
C	-1.746282	-4.597638	-1.994603
C	1.107749	-4.853824	-2.118766
H	2.303831	-0.626361	1.090984
C	-0.336071	-5.974932	0.089702
H	-1.190169	-5.887911	0.764022
H	-0.442373	-6.876679	-0.518003
H	0.575953	-6.043559	0.685749
H	-2.627797	-4.482358	-1.361031
H	-1.794075	-5.557927	-2.513536
H	-1.732583	-3.788688	-2.727599
H	1.174743	-4.051063	-2.855684
H	0.939957	-5.804503	-2.630477
H	2.046957	-4.900218	-1.564186
H	2.498691	1.568751	2.030809
H	-1.714386	1.791024	2.651026
H	-0.618329	0.740733	3.618574
C	0.295760	2.923111	1.170626
C	-0.827329	3.758345	1.174881
C	1.342785	3.147077	0.265946
C	-0.880509	4.813503	0.290255
H	-1.645700	3.628029	1.869094
C	1.238469	4.182399	-0.632143
H	2.219251	2.514954	0.225784
C	0.138493	5.029771	-0.623095
F	-1.939020	5.624813	0.287899
F	2.217299	4.403036	-1.510893
N	0.057764	6.146889	-1.573025
O	0.104388	5.867998	-2.751175
O	-0.049379	7.258735	-1.103734

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	2.306095
Au1	C3	2.069253
C2	C5	1.571601
C2	C3	1.328997
C2	H14	1.085000
C3	C7	1.492315
C4	C5	1.449691
C4	C28	1.455957
C4	C10	1.446153
C5	H25	1.086142
C5	H6	1.090546
C7	C10	1.604399
C7	H9	1.093124
C7	H8	1.091453
C10	H27	1.088817
C10	H26	1.085957
P11	C12	1.811793
P11	C15	1.811735
P11	C13	1.811897
C12	H21	1.091728
C12	H19	1.091683
C12	H20	1.092580
C13	H22	1.091770
C13	H23	1.092608
C13	H24	1.091706
C15	H17	1.092590
C15	H16	1.091679
C15	H18	1.091682
C28	C30	1.401738
C28	C29	1.399630
C29	H32	1.081039
C29	C31	1.377951
C30	H34	1.081381
C30	C33	1.374532
C31	F36	1.333670
C31	C35	1.385404
C33	F37	1.333788
C33	C35	1.388549
C35	N38	1.468617
N38	O39	1.211607
N38	O40	1.211576

Solvation input


CPCM Dielectric	-0.08953151113996Eh
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	-1464.87477921081154	Eh
Nuclear Repulsion	2054.29806853304171	Eh
Electronic Energy	-3519.07849686299824	Eh
One Electron Energy	-6120.17318023043117	Eh
Two Electron Energy	2601.09468336743294	Eh
Potential Energy	-2834.72483948826448	Eh
Kinetic Energy	1369.85006027745317	Eh
Virial Ratio	2.06936870077161

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.535037748	-6.609487581	-0.074449833
y	325.400308019	-327.978016766	-2.577708747
z	-17.220113419	19.923147600	2.703034181
μ [Debye]			9.495756913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1464.87477921	Eh
Dispersion correction	-0.11029162	Eh
Final Single Point Energy	-1464.98507083	Eh
CPCM Dielectric	-0.08953151	Eh
Nuclear Repulsion	2054.29806853	Eh

Report data

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