SP_alt-constrF14

Title:	SP_alt-constrF14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485050
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
SP_alt-constrF14
Au	0.023191	-2.193633	0.164774
C	1.346794	0.167797	1.430491
C	0.168630	-0.394203	1.173714
C	0.284159	2.184254	2.009220
C	1.527817	1.477344	2.272655
H	1.608657	1.207326	3.326520
C	-1.103032	0.281619	1.576419
H	-1.787981	-0.397127	2.088114
H	-1.617166	0.651979	0.685222
C	-0.885303	1.520520	2.556680
P	-0.144933	-4.201881	-0.957281
C	1.018739	-4.380303	-2.334799
C	0.155647	-5.655281	0.082484
H	2.291690	-0.225759	1.069669
C	-1.774083	-4.495614	-1.694249
H	-1.999407	-3.700106	-2.407149
H	-1.789914	-5.459681	-2.208146
H	-2.533776	-4.489294	-0.910168
H	0.848770	-3.583286	-3.061214
H	0.884261	-5.349902	-2.820219
H	2.040833	-4.300481	-1.959556
H	1.160425	-5.597600	0.505487
H	0.061619	-6.569505	-0.508384
H	-0.568171	-5.674229	0.899594
H	2.425162	1.999584	1.954955
H	-1.797080	2.110228	2.559569
H	-0.670493	1.115787	3.544790
C	0.184584	3.287983	1.077428
C	-0.981340	4.068814	1.031267
C	1.245584	3.579891	0.202588
C	-1.087377	5.120754	0.138973
H	-1.799460	3.880581	1.712150
C	1.139898	4.613460	-0.706819
H	2.145613	2.980707	0.207649
C	-0.025032	5.364106	-0.712537
H	-1.974529	5.737293	0.104835
H	1.942909	4.836422	-1.395183
N	-0.136627	6.486524	-1.675983
O	-1.188791	7.091444	-1.716335
O	0.830586	6.733069	-2.367582

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	2.306585
Au1	C3	2.068106
C2	H14	1.085314
C2	C3	1.330357
C2	C5	1.567457
C3	C7	1.495336
C4	C5	1.454581
C4	C28	1.447884
C4	C10	1.451860
C5	H6	1.090906
C5	H25	1.085770
C7	H9	1.093495
C7	H8	1.091642
C7	C10	1.594739
C10	H27	1.089180
C10	H26	1.085864
P11	C15	1.812051
P11	C13	1.812134
P11	C12	1.812049
C12	H21	1.091721
C12	H19	1.091698
C12	H20	1.092629
C13	H23	1.092599
C13	H22	1.091713
C13	H24	1.091760
C15	H17	1.092596
C15	H16	1.091710
C15	H18	1.091768
C28	C30	1.405801
C28	C29	1.403997
C29	C31	1.383478
C29	H32	1.080904
C30	H34	1.081249
C30	C33	1.380745
C31	H36	1.080891
C31	C35	1.383064
C33	H37	1.080918
C33	C35	1.385844
C35	N38	1.483410
N38	O39	1.214333
N38	O40	1.214329

Solvation input


CPCM Dielectric	-0.08384295049933Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1266.33242246022178	Eh
Nuclear Repulsion	1738.11882909292831	Eh
Electronic Energy	-3004.36073998656639	Eh
One Electron Energy	-5214.32476059789315	Eh
Two Electron Energy	2209.96402061132676	Eh
Potential Energy	-2438.21528862833475	Eh
Kinetic Energy	1171.88286616811297	Eh
Virial Ratio	2.08059641370212

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.770981592	2.716185276	-0.054796316
y	294.038786903	-295.094150588	-1.055363685
z	-16.650901520	18.836547799	2.185646279
μ [Debye]			6.170784522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.33242246	Eh
Dispersion correction	-0.1092793	Eh
Final Single Point Energy	-1266.44170177	Eh
CPCM Dielectric	-0.08384295	Eh
Nuclear Repulsion	1738.11882909	Eh

Report data

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