D14

Title:	D14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396209
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
D14
Au	-0.383536	-2.804493	0.089055
C	-1.062440	-0.874618	-0.087304
C	-0.386570	0.193468	-0.535060
C	0.220964	2.502565	-0.510562
C	-0.935716	1.606669	-0.637370
H	-1.259300	1.801015	-1.689396
C	1.053949	0.293745	-0.994742
H	1.113741	0.201491	-2.093199
H	1.702384	-0.477691	-0.559051
C	1.463742	1.710659	-0.581324
P	0.376699	-5.011952	0.295831
C	-0.884755	-6.187989	0.883016
C	0.987285	-5.733801	-1.261519
H	-2.105155	-0.653272	0.196119
C	1.760440	-5.213014	1.464269
H	1.445350	-4.887072	2.466404
H	2.081335	-6.264824	1.509331
H	2.608119	-4.589006	1.145221
H	-1.256426	-5.866474	1.866996
H	-0.462173	-7.200677	0.967579
H	-1.730527	-6.205183	0.180033
H	0.183666	-5.722645	-2.012344
H	1.323646	-6.769979	-1.104937
H	1.827470	-5.133419	-1.640333
H	-1.803432	1.858230	-0.010981
H	1.809394	1.721857	0.476980
H	2.269495	2.185269	-1.158971
C	0.157689	3.926558	-0.334019
C	-1.091929	4.570360	-0.190483
C	1.344308	4.693571	-0.301109
C	-1.157337	5.943824	-0.019706
H	-2.018630	3.995642	-0.207874
C	1.286776	6.066860	-0.127123
H	2.318289	4.215571	-0.413958
C	0.035378	6.658151	0.009024
H	-2.111527	6.457866	0.092567
H	2.190618	6.674851	-0.099269
N	-0.030499	8.128586	0.197342
O	-1.125396	8.627592	0.306168
O	1.015012	8.733217	0.230550

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	2.053395
Au1	P11	2.343841
C2	C3	1.340930
C2	H14	1.102986
C3	C5	1.519594
C3	C7	1.515407
C4	C10	1.475337
C4	C28	1.436289
C4	C5	1.468543
C5	H6	1.117692
C5	H25	1.099353
C7	H8	1.103945
C7	C10	1.531826
C7	H9	1.097911
C10	H27	1.099167
C10	H26	1.113377
P11	C15	1.822200
P11	C13	1.821873
P11	C12	1.821844
C12	H21	1.099914
C12	H20	1.100574
C12	H19	1.099876
C13	H23	1.100601
C13	H24	1.099941
C13	H22	1.099848
C15	H17	1.100595
C15	H16	1.099907
C15	H18	1.099881
C28	C29	1.413021
C28	C30	1.413314
C29	C31	1.385585
C29	H32	1.090586
C30	C33	1.385462
C30	H34	1.090806
C31	H36	1.089644
C31	C35	1.390560
C33	H37	1.089660
C33	C35	1.390740
C35	N38	1.483908
N38	O39	1.208160
N38	O40	1.208211

Solvation input


CPCM Dielectric	-0.09018765182356Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1264.83173081115888	Eh
Nuclear Repulsion	1663.11754928157688	Eh
Electronic Energy	-2927.85230586515263	Eh
One Electron Energy	-5063.27909696714232	Eh
Two Electron Energy	2135.42679110198969	Eh
Potential Energy	-2429.77310832867397	Eh
Kinetic Energy	1164.94137751751509	Eh
Virial Ratio	2.08574710729780
Dispersion correction	-0.016863180	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.83173081	Eh
Final Single Point Energy	-1264.85436524
CPCM Dielectric	-0.09018765	Eh
Nuclear Repulsion	1663.11754928	Eh
Zero point vibrational energy	0.32170889	Eh
Dispersion correction	-0.016863180	Eh


Total enthalpy	-1264.50917456	Eh
Final Gibbs free energy	-1264.583919	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License