G16

Title:	G16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484907
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
G16
C	2.007913	1.196584	0.248446
H	1.866073	2.121124	-0.312057
H	2.989422	0.807985	-0.061864
C	1.005515	0.163845	-0.142423
C	0.682527	-0.637342	0.955928
H	-0.175950	-1.292994	0.981351
C	1.892333	-1.102273	1.843369
H	1.657922	-2.035203	2.339890
H	2.868046	-1.044310	1.377102
C	1.226908	0.105830	2.274348
C	1.875818	1.384918	1.766984
H	1.229691	2.237607	1.979183
H	2.834343	1.551245	2.263178
Au	0.182122	0.003600	-1.996634
P	-0.748494	-0.184131	-4.111820
C	-0.012185	-1.509050	-5.101244
C	-2.523184	-0.538721	-4.089128
C	-0.576701	1.310501	-5.117745
H	0.482069	1.546778	-5.239322
H	-1.031001	1.157329	-6.099424
H	-1.068488	2.145361	-4.615024
H	1.056179	-1.321224	-5.222924
H	-0.489092	-1.552006	-6.083195
H	-0.146676	-2.463441	-4.588842
H	-2.699401	-1.477018	-3.559916
H	-2.902727	-0.619071	-5.110407
H	-3.047774	0.264117	-3.567797
C	0.337531	0.133143	3.468447
C	-0.760258	0.988673	3.503800
C	0.599853	-0.682291	4.570105
C	-1.589413	1.028100	4.616902
H	-0.980571	1.621574	2.651053
C	-0.223823	-0.641488	5.682381
H	1.457391	-1.347883	4.571052
C	-1.327587	0.216315	5.710496
H	-2.450290	1.686806	4.648615
O	-0.033300	-1.404568	6.802517
O	-2.146031	0.265700	6.796320
H	0.761885	-1.945099	6.699643
H	-1.821141	-0.358711	7.461137

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	1.535863
C1	H2	1.090439
C1	H3	1.100301
C1	C4	1.491352
C4	Au14	2.035130
C4	C5	1.397353
C5	C10	1.608380
C5	C7	1.570778
C5	H6	1.080513
C7	C10	1.445007
C7	H8	1.082516
C7	H9	1.082950
C10	C11	1.521371
C10	C28	1.489164
C11	H13	1.092082
C11	H12	1.090682
Au14	P15	2.318470
P15	C16	1.810116
P15	C17	1.809910
P15	C18	1.809785
C16	H22	1.091552
C16	H23	1.092480
C16	H24	1.091561
C17	H25	1.091567
C17	H26	1.092483
C17	H27	1.091572
C18	H20	1.092494
C18	H21	1.091592
C18	H19	1.091605
C28	C30	1.395491
C28	C29	1.392236
C29	H32	1.084564
C29	C31	1.388542
C30	H34	1.085534
C30	C33	1.384653
C31	C35	1.386901
C31	H36	1.084439
C33	C35	1.398181
C33	O37	1.368684
C35	O38	1.360626
O37	H39	0.966993
O38	H40	0.968207

Solvation input


CPCM Dielectric	-0.07742452369535Eh
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	-1212.24096429787164	Eh
Nuclear Repulsion	1646.69492634098992	Eh
Electronic Energy	-2858.85147238488162	Eh
One Electron Energy	-4961.03246659872184	Eh
Two Electron Energy	2102.18099421384022	Eh
Potential Energy	-2329.96763357937471	Eh
Kinetic Energy	1117.72666928150284	Eh
Virial Ratio	2.08455939865614

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-23.583893347	25.054003074	1.470109727
y	-2.543678424	1.633629544	-0.910048880
z	274.588106085	-276.837802941	-2.249696856
μ [Debye]			7.211967195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1212.2409643	Eh
Dispersion correction	-0.10553623	Eh
Final Single Point Energy	-1212.34759809	Eh
CPCM Dielectric	-0.07742452	Eh
Nuclear Repulsion	1646.69492634	Eh
Zero point vibrational energy	0.32993019	Eh


Total enthalpy	-1211.99482222	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03454257	Eh
Rotational entropy	0.01684397	Eh
Translational entropy	0.02103646	Eh
Final entropy	0.072423	Eh
Final Gibbs free energy	-1212.06724523	Eh

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