SP_G16

Title:	SP_G16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484999
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
SP_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	-0.07782681423265Eh
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	-1212.27413358506783	Eh
Nuclear Repulsion	1653.51900697786436	Eh
Electronic Energy	-2865.70844282842882	Eh
One Electron Energy	-4974.46288594351972	Eh
Two Electron Energy	2108.75444311509091	Eh
Potential Energy	-2330.20613091415635	Eh
Kinetic Energy	1117.93199732908852	Eh
Virial Ratio	2.08438987029746

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-23.583893347	25.063851527	1.479958181
y	-2.543678424	1.661525838	-0.882152586
z	274.588106085	-276.880430828	-2.292324743
μ [Debye]			7.288900882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1212.27413359	Eh
Dispersion correction	-0.10553623	Eh
Final Single Point Energy	-1212.37966982	Eh
CPCM Dielectric	-0.07782681	Eh
Nuclear Repulsion	1653.51900698	Eh

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