LLTgeom_F7_anglereference

Title:	LLTgeom_F7_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484947
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
LLTgeom_F7_anglereference
C	-1.367093	-0.913333	0.561200
H	-0.521507	-1.560982	0.848197
H	-2.012527	-1.519175	-0.092650
C	-0.852985	0.302732	-0.165986
C	-0.880259	1.490681	0.439242
H	-0.505777	2.392305	-0.038317
C	-1.391145	1.744091	1.872227
H	-0.760081	2.485246	2.354904
H	-2.412193	2.143136	1.819280
C	-1.440203	0.451934	2.578338
C	-2.205522	-0.559070	1.829770
H	-2.441356	-1.462165	2.400611
H	-3.140141	-0.092529	1.484716
Au	-0.102560	0.064151	-2.072448
P	0.736573	-0.201536	-4.213545
C	-0.181577	0.718585	-5.487879
C	2.461466	0.346375	-4.409250
C	0.734330	-1.923841	-4.802695
H	-0.295751	-2.311338	-4.799017
H	1.142979	-1.982630	-5.823639
H	1.345536	-2.542984	-4.128673
H	-1.229956	0.383927	-5.497967
H	0.264763	0.552026	-6.480810
H	-0.157662	1.793417	-5.252610
H	2.538044	1.414412	-4.154906
H	2.799764	0.192907	-5.446021
H	3.107761	-0.225121	-3.725915
C	-0.719380	0.171628	3.763779
C	-0.679601	-1.147988	4.296755
C	-0.001723	1.190340	4.456807
C	0.045730	-1.427381	5.437921
H	-1.214166	-1.958919	3.802135
C	0.709259	0.905146	5.603727
H	-0.015952	2.217778	4.093311
C	0.750821	-0.410566	6.116444
H	0.073759	-2.447601	5.828857
H	1.244009	1.709527	6.111891
C	1.499489	-0.767090	7.334791
C	2.188466	0.087332	8.102634
H	1.466644	-1.827501	7.607343
H	2.715150	-0.271222	8.992585
H	2.256163	1.158062	7.886224

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H2	1.103101
C1	H3	1.100522
C1	C11	1.561325
C1	C4	1.507289
C4	C5	1.333517
C4	Au14	2.062682
C5	C7	1.542293
C5	H6	1.086842
C7	H8	1.086522
C7	H9	1.097533
C7	C10	1.473319
C10	C28	1.415425
C10	C11	1.472480
C11	H13	1.100107
C11	H12	1.094101
Au14	P15	2.314958
P15	C17	1.820374
P15	C18	1.820285
P15	C16	1.820316
C16	H24	1.100540
C16	H22	1.100544
C16	H23	1.101305
C17	H25	1.100572
C17	H26	1.101314
C17	H27	1.100569
C18	H20	1.101261
C18	H21	1.100553
C18	H19	1.100561
C28	C29	1.423739
C28	C30	1.425866
C29	H32	1.089962
C29	C31	1.380734
C30	H34	1.089936
C30	C33	1.379223
C31	H36	1.092916
C31	C35	1.411191
C33	H37	1.091429
C33	C35	1.412694
C35	C38	1.473765
C38	H40	1.095370
C38	C39	1.339518
C39	H42	1.094477
C39	H41	1.094518

Solvation input


CPCM Dielectric	-0.07021906103199Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1138.50998089970585	Eh
Nuclear Repulsion	1575.67498634476306	Eh
Electronic Energy	-2714.10672888779209	Eh
One Electron Energy	-4714.91888845379799	Eh
Two Electron Energy	2000.81215956600613	Eh
Potential Energy	-2178.76108938173093	Eh
Kinetic Energy	1040.25110848202507	Eh
Virial Ratio	2.09445687835994

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	16.134872171	-16.108667861	0.026204310
y	-8.897146224	8.643314736	-0.253831488
z	299.245216461	-296.137878348	3.107338113
μ [Debye]			7.924813890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1138.5099809	Eh
Dispersion correction	-0.11116723	Eh
Final Single Point Energy	-1138.62316308	Eh
CPCM Dielectric	-0.07021906	Eh
Nuclear Repulsion	1575.67498634	Eh
Zero point vibrational energy	0.35563968	Eh


Total enthalpy	-1138.24462881	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03509871	Eh
Rotational entropy	0.01690917	Eh
Translational entropy	0.02101804	Eh
Final entropy	0.07302592	Eh
Final Gibbs free energy	-1138.31765474	Eh

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