LLTgeom_F8_anglereference

Title:	LLTgeom_F8_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484948
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
LLTgeom_F8_anglereference
C	-1.090432	-1.377954	0.576389
H	-0.085388	-1.707262	0.887921
H	-1.483022	-2.155870	-0.095642
C	-0.987419	-0.050791	-0.122562
C	-1.454282	1.052298	0.461359
H	-1.350993	2.039294	0.019370
C	-2.178151	1.092843	1.838267
H	-1.951346	2.034261	2.330536
H	-3.257046	1.017709	1.673098
C	-1.689769	-0.094708	2.542815
C	-2.021814	-1.338728	1.839712
H	-1.891184	-2.246736	2.436368
H	-3.058764	-1.276023	1.482280
Au	-0.089660	0.004478	-1.980191
P	0.902297	0.062518	-4.070096
C	-0.227452	0.559906	-5.407695
C	2.302435	1.218272	-4.199962
C	1.576096	-1.539065	-4.612033
H	0.767943	-2.285522	-4.642005
H	2.026868	-1.448436	-5.612766
H	2.341064	-1.876718	-3.896484
H	-1.069666	-0.146746	-5.458422
H	0.300638	0.568965	-6.374111
H	-0.623815	1.565186	-5.199042
H	1.958299	2.238245	-3.970893
H	2.726733	1.195807	-5.216012
H	3.079907	0.937559	-3.473397
C	-0.815255	-0.042453	3.670616
C	-0.158643	-1.215669	4.126580
C	-0.570687	1.178306	4.351184
C	0.715563	-1.166746	5.197304
H	-0.322701	-2.171113	3.627852
C	0.291467	1.225620	5.432448
H	-1.073878	2.094036	4.041129
C	0.945749	0.054421	5.861440
H	1.226358	-2.070676	5.535099
H	0.467798	2.166737	5.957122
C	1.847250	0.103646	6.982050
C	2.607527	0.144234	7.923815
H	3.284547	0.181102	8.765156

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	C11	1.570031
C1	C4	1.503498
C1	H3	1.100412
C1	H2	1.102547
C4	Au14	2.063931
C4	C5	1.332565
C5	H6	1.086363
C5	C7	1.556119
C7	H9	1.094048
C7	H8	1.086295
C7	C10	1.464644
C10	C28	1.428090
C10	C11	1.467036
C11	H12	1.094322
C11	H13	1.098615
Au14	P15	2.314098
P15	C18	1.820101
P15	C17	1.820170
P15	C16	1.820137
C16	H24	1.100558
C16	H22	1.100570
C16	H23	1.101327
C17	H27	1.100527
C17	H26	1.101313
C17	H25	1.100567
C18	H21	1.100543
C18	H20	1.101306
C18	H19	1.100549
C28	C30	1.418886
C28	C29	1.419675
C29	H32	1.090192
C29	C31	1.383141
C30	H34	1.089907
C30	C33	1.383720
C31	C35	1.409011
C31	H36	1.091836
C33	H37	1.091823
C33	C35	1.408484
C35	C38	1.439060
C38	C39	1.211028
C39	H40	1.080542

Solvation input


CPCM Dielectric	-0.07275317501656Eh
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	-1137.24511652359274	Eh
Nuclear Repulsion	1551.42429278848135	Eh
Electronic Energy	-2688.58958229613745	Eh
One Electron Energy	-4664.72236551310380	Eh
Two Electron Energy	1976.13278321696657	Eh
Potential Energy	-2176.32863030654062	Eh
Kinetic Energy	1039.08351378294765	Eh
Virial Ratio	2.09446940639379

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	14.942403564	-15.223119749	-0.280716185
y	-2.251068078	1.960950590	-0.290117488
z	269.266891873	-267.174998587	2.091893286
μ [Debye]			5.415274990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.24511652	Eh
Dispersion correction	-0.10858502	Eh
Final Single Point Energy	-1137.35578393	Eh
CPCM Dielectric	-0.07275318	Eh
Nuclear Repulsion	1551.42429279	Eh
Zero point vibrational energy	0.3317423	Eh


Total enthalpy	-1137.00152319	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03453056	Eh
Rotational entropy	0.01689288	Eh
Translational entropy	0.02101176	Eh
Final entropy	0.0724352	Eh
Final Gibbs free energy	-1137.0739584	Eh

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