D10

Title:	D10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396213
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
D10
Au	-0.359787	-2.153817	-0.044097
C	-0.926818	-0.187443	-0.207023
C	-0.153367	0.876614	-0.470000
C	0.521530	3.157332	-0.206946
C	-0.633616	2.314238	-0.581496
H	-0.811461	2.568009	-1.651284
C	1.346566	0.937576	-0.673944
H	1.586626	0.905133	-1.751132
H	1.880648	0.109911	-0.188388
C	1.733753	2.307574	-0.105713
P	0.253784	-4.408710	0.144492
C	-1.107918	-5.508266	0.650334
C	0.881552	-5.139859	-1.401878
H	-1.995105	0.060108	-0.085874
C	1.570972	-4.722715	1.363727
H	1.237645	-4.392116	2.358427
H	1.819938	-5.794082	1.402079
H	2.470060	-4.151154	1.090186
H	-1.496761	-5.185653	1.627297
H	-0.761949	-6.550513	0.722940
H	-1.922623	-5.446663	-0.086086
H	0.113422	-5.059111	-2.184965
H	1.141341	-6.199233	-1.255020
H	1.774775	-4.589477	-1.732252
H	-1.567656	2.559261	-0.055495
H	1.913194	2.235841	0.987698
H	2.634295	2.772940	-0.530590
C	0.477535	4.556014	0.028912
C	-0.748106	5.263496	-0.089259
C	1.653388	5.262624	0.384711
C	-0.816647	6.631583	0.131299
H	-1.657723	4.724768	-0.363065
C	1.589889	6.625399	0.616312
H	2.606085	4.739001	0.479586
C	0.371299	7.296035	0.487816
H	2.488752	7.178945	0.894747
H	0.337519	8.374647	0.669444
C	-2.106933	7.392438	-0.000065
H	-2.937803	6.727068	-0.270661
H	-2.362195	7.896212	0.944624
H	-2.022578	8.171122	-0.773443

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	2.344478
Au1	C2	2.052972
C2	C3	1.341492
C2	H14	1.103266
C3	C5	1.519814
C3	C7	1.514962
C4	C10	1.483854
C4	C28	1.419111
C4	C5	1.478329
C5	H6	1.113766
C5	H25	1.099611
C7	H9	1.098197
C7	H8	1.104090
C7	C10	1.532871
C10	H26	1.110357
C10	H27	1.099119
P11	C12	1.821848
P11	C15	1.822119
P11	C13	1.822068
C12	H20	1.100566
C12	H19	1.099879
C12	H21	1.099933
C13	H23	1.100605
C13	H24	1.099961
C13	H22	1.099895
C15	H17	1.100583
C15	H16	1.099923
C15	H18	1.099939
C28	C30	1.417223
C28	C29	1.420102
C29	C31	1.387446
C29	H32	1.092063
C30	C33	1.383773
C30	H34	1.091244
C31	C38	1.503660
C31	C35	1.407060
C33	H36	1.091739
C33	C35	1.396863
C35	H37	1.094319
C38	H40	1.100629
C38	H41	1.100717
C38	H39	1.098310

Solvation input


CPCM Dielectric	-0.07624937064000Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1099.83411237200698	Eh
Nuclear Repulsion	1454.71004668287992	Eh
Electronic Energy	-2554.45964514047000	Eh
One Electron Energy	-4423.21763897552046	Eh
Two Electron Energy	1868.75799383505046	Eh
Potential Energy	-2100.98160648239127	Eh
Kinetic Energy	1001.14749411038417	Eh
Virial Ratio	2.09857350574434
Dispersion correction	-0.016739515	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1099.83411237	Eh
Final Single Point Energy	-1099.85430419
CPCM Dielectric	-0.07624937	Eh
Nuclear Repulsion	1454.71004668	Eh
Zero point vibrational energy	0.34689249	Eh
Dispersion correction	-0.016739515	Eh


Total enthalpy	-1099.48481856	Eh
Final Gibbs free energy	-1099.55716197	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License