D2

Title:	D2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396202
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
D2
Au	-0.386069	-2.548688	-0.041463
C	-1.052952	-0.620805	-0.273401
C	-0.333216	0.461939	-0.603573
C	0.254366	2.773171	-0.435448
C	-0.875238	1.874508	-0.749809
H	-1.087713	2.085931	-1.822944
C	1.155614	0.575570	-0.860049
H	1.361580	0.513897	-1.942919
H	1.738923	-0.211874	-0.364464
C	1.504045	1.979046	-0.352553
P	0.361577	-4.753574	0.230142
C	-0.903215	-5.906211	0.855668
C	0.963407	-5.527986	-1.305404
H	-2.126149	-0.412771	-0.125396
C	1.747562	-4.926310	1.400732
H	1.435509	-4.570036	2.393470
H	2.064438	-5.977613	1.476061
H	2.597223	-4.315350	1.062268
H	-1.271551	-5.554782	1.830658
H	-0.484823	-6.917889	0.968670
H	-1.750760	-5.940583	0.155435
H	0.156570	-5.538022	-2.052839
H	1.295037	-6.560259	-1.116173
H	1.804771	-4.945028	-1.707984
H	-1.805536	2.100394	-0.208727
H	1.728627	1.954703	0.734751
H	2.366730	2.468012	-0.827250
C	0.160534	4.174915	-0.232658
C	-1.092061	4.834961	-0.323788
C	1.316529	4.941057	0.066980
C	-1.187478	6.198530	-0.129199
H	-1.997229	4.270628	-0.553928
C	1.227344	6.303540	0.271579
H	2.292910	4.459696	0.142665
C	-0.025600	6.921439	0.169156
H	-2.149063	6.708561	-0.202036
H	2.114098	6.894033	0.506325
Cl	-0.140695	8.620943	0.415699

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	2.053110
Au1	P11	2.343985
C2	C3	1.341405
C2	H14	1.103148
C3	C5	1.520041
C3	C7	1.515027
C4	C10	1.482971
C4	C5	1.477303
C4	C28	1.419442
C5	H25	1.099658
C5	H6	1.114210
C7	H8	1.104008
C7	C10	1.532547
C7	H9	1.098145
C10	H27	1.099386
C10	H26	1.110522
P11	C15	1.822381
P11	C13	1.822036
P11	C12	1.821964
C12	H20	1.100597
C12	H19	1.099900
C12	H21	1.099927
C13	H23	1.100625
C13	H24	1.099911
C13	H22	1.099884
C15	H17	1.100601
C15	H16	1.099926
C15	H18	1.099888
C28	C29	1.418788
C28	C30	1.418831
C29	H32	1.091222
C29	C31	1.380685
C30	H34	1.091218
C30	C33	1.380643
C31	H36	1.090909
C31	C35	1.400562
C33	H37	1.090926
C33	C35	1.400771
C35	Cl38	1.721146

Solvation input


CPCM Dielectric	-0.08040491413564Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1520.00893851106366	Eh
Nuclear Repulsion	1537.51201593279825	Eh
Electronic Energy	-3057.43184572456585	Eh
One Electron Energy	-5169.70684054321100	Eh
Two Electron Energy	2112.27499481864515	Eh
Potential Energy	-2940.83110538778647	Eh
Kinetic Energy	1420.82216687672280	Eh
Virial Ratio	2.06980942017000
Dispersion correction	-0.016205805	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.00893851	Eh
Final Single Point Energy	-1520.02643309
CPCM Dielectric	-0.08040491	Eh
Nuclear Repulsion	1537.51201593	Eh
Zero point vibrational energy	0.30967066	Eh
Dispersion correction	-0.016205805	Eh


Total enthalpy	-1519.69475579	Eh
Final Gibbs free energy	-1519.76619654	Eh

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