G11

Title:	G11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484902
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
G11
C	-2.113499	-0.669406	0.588539
H	-2.244877	-1.589775	0.017708
H	-2.961914	-0.027324	0.308762
C	-0.882135	0.052885	0.162053
C	-0.288066	0.680764	1.264236
H	0.722042	1.064108	1.257982
C	-1.288014	1.477655	2.182458
H	-0.778138	2.297840	2.671214
H	-2.252586	1.706409	1.747395
C	-0.981574	0.121925	2.584421
C	-1.990748	-0.909007	2.101194
H	-1.612281	-1.914741	2.288448
H	-2.939563	-0.796963	2.629642
Au	-0.157274	0.072608	-1.738380
P	0.660206	0.104162	-3.908070
C	-0.348316	1.097713	-5.035810
C	2.332318	0.782347	-4.045181
C	0.749348	-1.535057	-4.670051
H	-0.246833	-1.980861	-4.690881
H	1.134132	-1.454116	-5.689351
H	1.409735	-2.174386	-4.081277
H	-1.363152	0.696872	-5.065268
H	0.081920	1.075850	-6.039784
H	-0.385916	2.128312	-4.678101
H	2.340222	1.807890	-3.671371
H	2.657245	0.771973	-5.088134
H	3.018467	0.182815	-3.444085
C	-0.106736	-0.176184	3.755841
C	0.716212	-1.303924	3.734980
C	-0.121706	0.649964	4.872648
C	1.518005	-1.589369	4.829641
H	0.734410	-1.945282	2.860703
C	0.685450	0.352990	5.968864
H	-0.762798	1.523400	4.911772
C	1.509628	-0.766921	5.951239
H	2.163545	-2.460964	4.814939
O	0.623977	1.198270	7.036987
H	2.137048	-0.991943	6.808490
H	1.223221	0.882292	7.727752

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	H3	1.100160
C1	C11	1.536425
C1	C4	1.489917
C1	H2	1.090957
C4	Au14	2.034074
C4	C5	1.400699
C5	C10	1.592527
C5	C7	1.574186
C5	H6	1.080421
C7	C10	1.446888
C7	H9	1.082593
C7	H8	1.082386
C10	C28	1.492124
C10	C11	1.521434
C11	H12	1.090781
C11	H13	1.091815
Au14	P15	2.318798
P15	C17	1.809611
P15	C18	1.809862
P15	C16	1.809988
C16	H24	1.091560
C16	H22	1.091528
C16	H23	1.092495
C17	H27	1.091584
C17	H25	1.091574
C17	H26	1.092445
C18	H20	1.092512
C18	H21	1.091562
C18	H19	1.091582
C28	C29	1.396236
C28	C30	1.389245
C29	C31	1.386591
C29	H32	1.084450
C30	H34	1.084168
C30	C33	1.393336
C31	C35	1.390853
C31	H36	1.084719
C33	O37	1.363512
C33	C35	1.390604
C35	H38	1.085896
O37	H39	0.967518

Solvation input


CPCM Dielectric	-0.07470510415125Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1136.97758289256876	Eh
Nuclear Repulsion	1516.02880750661643	Eh
Electronic Energy	-2652.92424502916583	Eh
One Electron Energy	-4597.33653044106904	Eh
Two Electron Energy	1944.41228541190299	Eh
Potential Energy	-2179.66859124646180	Eh
Kinetic Energy	1042.69100835389304	Eh
Virial Ratio	2.09042618933439

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.257982914	-23.197513785	0.060469129
y	-7.771127604	7.688220106	-0.082907498
z	241.388288379	-242.994198863	-1.605910485
μ [Debye]			4.090225023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.97758289	Eh
Dispersion correction	-0.10317792	Eh
Final Single Point Energy	-1137.08166532	Eh
CPCM Dielectric	-0.0747051	Eh
Nuclear Repulsion	1516.02880751	Eh
Zero point vibrational energy	0.3257497	Eh


Total enthalpy	-1136.7343781	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03215774	Eh
Rotational entropy	0.01663674	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.06978095	Eh
Final Gibbs free energy	-1136.80415905	Eh

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