D6

Title:	D6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396192
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
D6
Au	-0.359225	-2.561541	-0.097564
C	-0.970853	-0.618173	-0.348155
C	-0.216926	0.463222	-0.600568
C	0.389236	2.766856	-0.339413
C	-0.732222	1.884116	-0.763638
H	-0.893334	2.107257	-1.839746
C	1.288487	0.559141	-0.738680
H	1.572689	0.524297	-1.805206
H	1.819711	-0.254975	-0.227097
C	1.621050	1.941665	-0.164942
P	0.302745	-4.791625	0.194587
C	-1.062747	-5.993377	0.085209
C	1.517489	-5.379615	-1.030110
H	-2.050256	-0.399095	-0.280699
C	1.081736	-5.132988	1.806336
H	0.377022	-4.888161	2.614556
H	1.368739	-6.192681	1.884093
H	1.977534	-4.505541	1.922433
H	-1.813948	-5.771634	0.857355
H	-0.690316	-7.019477	0.225848
H	-1.543488	-5.914826	-0.901026
H	1.091518	-5.292855	-2.040459
H	1.784969	-6.429857	-0.838370
H	2.424645	-4.759619	-0.980197
H	-1.686149	2.098920	-0.260290
H	1.775935	1.879649	0.930255
H	2.521734	2.419263	-0.576397
C	0.304058	4.145242	-0.125889
C	-0.933313	4.837411	-0.291796
C	1.449622	4.909828	0.267130
C	-1.035490	6.191129	-0.086515
H	-1.826219	4.284226	-0.589321
C	1.358374	6.257155	0.478546
H	2.413497	4.415428	0.401425
C	0.114694	6.920004	0.303588
H	-1.994896	6.690148	-0.221540
H	2.223478	6.851249	0.778185
O	0.120997	8.213201	0.524817
C	-1.069132	8.985946	0.383805
H	-1.445056	8.939226	-0.648830
H	-1.841554	8.642707	1.087691
H	-0.788231	10.016962	0.624326

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	2.344532
Au1	C2	2.052697
C2	C3	1.342212
C2	H14	1.103475
C3	C5	1.520218
C3	C7	1.514775
C4	C10	1.492899
C4	C28	1.397425
C4	C5	1.488914
C5	H6	1.110746
C5	H25	1.099762
C7	C10	1.533345
C7	H9	1.098499
C7	H8	1.104293
C10	H27	1.099376
C10	H26	1.107832
P11	C15	1.822386
P11	C13	1.822421
P11	C12	1.822290
C12	H20	1.100620
C12	H19	1.099856
C12	H21	1.099973
C13	H22	1.099902
C13	H24	1.099917
C13	H23	1.100599
C15	H17	1.100621
C15	H16	1.099901
C15	H18	1.099828
C28	C30	1.432261
C28	C29	1.427484
C29	C31	1.373001
C29	H32	1.091703
C30	C33	1.366862
C30	H34	1.091568
C31	C35	1.416461
C31	H36	1.089822
C33	H37	1.091392
C33	C35	1.420112
C35	O38	1.311999
O38	C39	1.425983
C39	H42	1.095331
C39	H41	1.099956
C39	H40	1.099926

Solvation input


CPCM Dielectric	-0.07868866621616Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1174.95693153059324	Eh
Nuclear Repulsion	1567.75554144405305	Eh
Electronic Energy	-2742.62712507782635	Eh
One Electron Energy	-4751.31881744433304	Eh
Two Electron Energy	2008.69169236650691	Eh
Potential Energy	-2250.62735546125714	Eh
Kinetic Energy	1075.67042393066413	Eh
Virial Ratio	2.09230197780945
Dispersion correction	-0.017194991	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.95693153	Eh
Final Single Point Energy	-1174.99403877
CPCM Dielectric	-0.07868867	Eh
Nuclear Repulsion	1567.75554144	Eh
Zero point vibrational energy	0.3528629	Eh
Dispersion correction	-0.017194991	Eh


Total enthalpy	-1174.61777728	Eh
Final Gibbs free energy	-1174.69180996	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License