LLTgeom_F0_anglereference

Title:	LLTgeom_F0_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484932
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
LLTgeom_F0_anglereference
C	-1.092228	-1.180054	1.131405
H	-0.140989	-1.713152	1.294563
H	-1.715682	-1.833821	0.502960
C	-0.816477	0.132574	0.451438
C	-0.982177	1.277870	1.112692
H	-0.738484	2.244864	0.681718
C	-1.514695	1.394817	2.570203
H	-1.060610	2.259413	3.045287
H	-2.600755	1.520659	2.543193
C	-1.165153	0.110273	3.181392
C	-1.820450	-1.020759	2.512777
H	-1.784703	-1.961388	3.071195
H	-2.865571	-0.751559	2.307521
Au	-0.145200	0.097485	-1.500014
P	0.601446	0.063414	-3.690456
C	-0.668167	-0.432644	-4.896648
C	1.200820	1.673631	-4.290650
C	1.985616	-1.081058	-3.985679
H	1.675761	-2.105221	-3.728111
H	2.294138	-1.047868	-5.042348
H	2.836976	-0.799503	-3.347627
H	-1.030310	-1.443094	-4.653770
H	-0.252667	-0.428858	-5.916567
H	-1.516235	0.266983	-4.845302
H	0.389651	2.414503	-4.224839
H	1.538777	1.593790	-5.335778
H	2.038069	2.010935	-3.660957
C	-0.145794	-0.044691	4.169217
C	0.332506	-1.337902	4.509527
C	0.422787	1.084325	4.815782
C	1.348521	-1.489566	5.440523
H	-0.084683	-2.224114	4.030711
C	1.428344	0.922918	5.756973
H	0.063377	2.088374	4.589776
C	1.893344	-0.361086	6.065453
H	1.718842	-2.487137	5.688671
H	1.854800	1.796016	6.256586
H	2.688613	-0.484585	6.806511

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	1.102574
C1	C11	1.569672
C1	H3	1.100477
C1	C4	1.503791
C4	C5	1.332823
C4	Au14	2.063979
C5	C7	1.556146
C5	H6	1.086371
C7	C10	1.464850
C7	H9	1.093660
C7	H8	1.086013
C10	C28	1.427902
C10	C11	1.468228
C11	H12	1.094482
C11	H13	1.098579
Au14	P15	2.314450
P15	C17	1.819967
P15	C18	1.820137
P15	C16	1.820135
C16	H23	1.101313
C16	H22	1.100521
C16	H24	1.100606
C17	H26	1.101309
C17	H25	1.100553
C17	H27	1.100579
C18	H20	1.101289
C18	H19	1.100573
C18	H21	1.100544
C28	C29	1.420203
C28	C30	1.419862
C29	H32	1.090267
C29	C31	1.386377
C30	H34	1.090123
C30	C33	1.386736
C31	C35	1.400299
C31	H36	1.092640
C33	H37	1.092601
C33	C35	1.400018
C35	H38	1.094016

Solvation input


CPCM Dielectric	-0.06995723251828Eh
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	-1061.13141823257797	Eh
Nuclear Repulsion	1385.56643546058353	Eh
Electronic Energy	-2446.62011317555607	Eh
One Electron Energy	-4233.30964972763559	Eh
Two Electron Energy	1786.68953655207974	Eh
Potential Energy	-2024.93505553735804	Eh
Kinetic Energy	963.80363730477995	Eh
Virial Ratio	2.10098299815507

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.816130573	-23.542681123	0.273449450
y	-10.854439033	10.482925705	-0.371513327
z	207.970555489	-205.122757458	2.847798031
μ [Debye]			7.332878148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1061.13141823	Eh
Dispersion correction	-0.10214009	Eh
Final Single Point Energy	-1061.23518542	Eh
CPCM Dielectric	-0.06995723	Eh
Nuclear Repulsion	1385.56643546	Eh
Zero point vibrational energy	0.32217688	Eh


Total enthalpy	-1060.8924711	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03064492	Eh
Rotational entropy	0.01648291	Eh
Translational entropy	0.02093464	Eh
Final entropy	0.06806248	Eh
Final Gibbs free energy	-1060.96053358	Eh

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