LLTgeom_F2_anglereference

Title:	LLTgeom_F2_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484943
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
LLTgeom_F2_anglereference
C	-1.129947	-1.372223	0.481778
H	-0.126372	-1.699112	0.800605
H	-1.516419	-2.152378	-0.191201
C	-1.024082	-0.046665	-0.220266
C	-1.498535	1.056891	0.356831
H	-1.394567	2.042696	-0.087651
C	-2.232519	1.099621	1.727871
H	-2.012948	2.043577	2.218626
H	-3.310048	1.020333	1.555824
C	-1.745872	-0.084353	2.440450
C	-2.069414	-1.331658	1.738395
H	-1.940966	-2.237570	2.338761
H	-3.104394	-1.272536	1.374676
Au	-0.107195	0.004693	-2.068576
P	0.909480	0.058059	-4.146746
C	-0.211276	0.522941	-5.503491
C	2.291468	1.236016	-4.271244
C	1.617014	-1.537157	-4.664212
H	0.822021	-2.297516	-4.696818
H	2.078734	-1.448660	-5.660131
H	2.378499	-1.854904	-3.935951
H	-1.041042	-0.198041	-5.557589
H	0.328833	0.531022	-6.463248
H	-0.626693	1.523588	-5.310172
H	1.927455	2.252314	-4.057045
H	2.728755	1.210468	-5.281703
H	3.064468	0.976038	-3.532300
C	-0.881478	-0.026099	3.574082
C	-0.226946	-1.196569	4.041608
C	-0.643388	1.198420	4.251164
C	0.638635	-1.144936	5.119871
H	-0.384478	-2.155378	3.547128
C	0.208485	1.255081	5.340631
H	-1.143425	2.113218	3.933287
C	0.846651	0.082202	5.762915
H	1.150960	-2.042165	5.472159
H	0.383703	2.194962	5.867314
Cl	1.911858	0.148918	7.114383

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	C4	1.503721
C1	C11	1.569500
C1	H3	1.100410
C1	H2	1.102574
C4	C5	1.332660
C4	Au14	2.063872
C5	C7	1.555734
C5	H6	1.086363
C7	H8	1.086326
C7	H9	1.094055
C7	C10	1.465056
C10	C11	1.467423
C10	C28	1.426777
C11	H12	1.094356
C11	H13	1.098622
Au14	P15	2.314145
P15	C16	1.820156
P15	C18	1.820189
P15	C17	1.820157
C16	H23	1.101325
C16	H24	1.100563
C16	H22	1.100570
C17	H27	1.100525
C17	H26	1.101317
C17	H25	1.100567
C18	H21	1.100539
C18	H20	1.101305
C18	H19	1.100556
C28	C30	1.419357
C28	C29	1.420209
C29	H32	1.090248
C29	C31	1.383672
C30	H34	1.089926
C30	C33	1.384137
C31	C35	1.400944
C31	H36	1.091606
C33	C35	1.400437
C33	H37	1.091546
C35	Cl38	1.722087

Solvation input


CPCM Dielectric	-0.07246056448544Eh
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
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1520.58446370895444	Eh
Nuclear Repulsion	1596.72282191834802	Eh
Electronic Energy	-3117.22628174466081	Eh
One Electron Energy	-5287.62717646028614	Eh
Two Electron Energy	2170.40089471562533	Eh
Potential Energy	-2942.95078862299260	Eh
Kinetic Energy	1422.36632491403816	Eh
Virial Ratio	2.06905263227520

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.155346315	-11.939493320	-0.784147005
y	-1.430788765	1.113157344	-0.317631421
z	270.912101375	-269.641750082	1.270351293
μ [Debye]			3.879527104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.58446371	Eh
Dispersion correction	-0.10705722	Eh
Final Single Point Energy	-1520.69324054	Eh
CPCM Dielectric	-0.07246056	Eh
Nuclear Repulsion	1596.72282192	Eh
Zero point vibrational energy	0.31288169	Eh


Total enthalpy	-1520.35875937	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03262503	Eh
Rotational entropy	0.01696281	Eh
Translational entropy	0.02104395	Eh
Final entropy	0.07063179	Eh
Final Gibbs free energy	-1520.42939117	Eh

Report data

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