piperophos_CONF1455_octanol

Title:	piperophos_CONF1455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366857
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1455_octanol
S	-0.496396	-1.877546	-0.651967
S	2.090732	-0.704524	-2.585229
P	1.350446	-0.932495	-0.820682
O	-1.338770	1.553303	-1.789008
O	1.156531	0.410762	0.028348
O	2.095566	-1.957543	0.156633
N	-2.409363	0.755332	0.035422
C	-3.034968	-0.326931	0.800350
C	-4.530499	-0.036002	0.955481
C	-4.805160	1.344580	1.537226
C	-4.085420	2.413853	0.726114
C	-2.605431	2.088834	0.593234
C	-2.332926	-0.550065	2.134715
C	-1.758933	0.606617	-1.131023
C	-1.533871	-0.792932	-1.682351
C	1.745091	1.689456	-0.294576
C	3.510017	-2.224838	0.083523
C	2.291488	2.334676	0.957147
C	4.345876	-1.116253	0.682136
C	1.252034	2.571621	2.040506
C	4.044098	-0.836171	2.145301
H	-2.952033	-1.248338	0.229641
H	-5.002031	-0.113731	-0.028856
H	-4.975341	-0.815225	1.578824
H	-5.880606	1.533947	1.549322
H	-4.474249	1.389152	2.579072
H	-4.191188	3.393945	1.196695
H	-4.528332	2.489727	-0.271658
H	-2.123492	2.134128	1.574431
H	-2.105640	2.816546	-0.038992
H	-1.261786	-0.690003	1.991337
H	-2.725122	-1.451158	2.607768
H	-2.475007	0.273238	2.834675
H	-1.077907	-0.697338	-2.666979
H	-2.470898	-1.336728	-1.818336
H	0.961315	2.305456	-0.736928
H	2.532747	1.564116	-1.039417
H	3.645173	-3.153692	0.638103
H	3.791425	-2.408840	-0.955879
H	2.718314	3.291329	0.642554
H	3.123582	1.743941	1.347281
H	4.241311	-0.205111	0.084869
H	5.389594	-1.424707	0.573637
H	0.418487	3.168342	1.664745
H	0.844994	1.638536	2.430482
H	1.687183	3.111005	2.882362
H	4.703528	-0.060525	2.535430
H	4.192471	-1.728504	2.756452
H	3.018795	-0.498287	2.297708

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.081445
S1	C15	1.820558
S2	P3	1.927076
P3	O6	1.600335
P3	O5	1.600873
O4	C14	1.227068
O5	C16	1.444210
O6	C17	1.441341
N7	C14	1.343789
N7	C12	1.458706
N7	C8	1.465534
C8	C9	1.531443
C8	H22	1.087004
C8	C13	1.524199
C9	H24	1.092533
C9	H23	1.094214
C9	C10	1.523113
C10	C11	1.522916
C10	H26	1.094044
C10	H25	1.092058
C11	H27	1.092343
C11	H28	1.094293
C11	C12	1.521073
C12	H30	1.085848
C12	H29	1.094104
C13	H33	1.089935
C13	H31	1.089716
C13	H32	1.090672
C14	C15	1.520971
C15	H35	1.091891
C15	H34	1.089281
C16	C18	1.510519
C16	H37	1.091284
C16	H36	1.090613
C17	H39	1.092430
C17	H38	1.090227
C17	C19	1.511939
C18	C20	1.519959
C18	H41	1.092498
C18	H40	1.093771
C19	H43	1.093738
C19	C21	1.519989
C19	H42	1.094459
C20	H46	1.090418
C20	H44	1.091821
C20	H45	1.090142
C21	H47	1.090264
C21	H48	1.091686
C21	H49	1.090248

Solvation input


CPCM Dielectric	-0.02868925Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78579855	Eh
Nuclear Repulsion	2486.71259088	Eh
Electronic Energy	-4455.49838942	Eh
One Electron Energy	-7653.44595062	Eh
Two Electron Energy	3197.94756119	Eh
Potential Energy	-3931.56416833	Eh
Kinetic Energy	1962.77836978	Eh
Virial Ratio	2.00306068
Dispersion correction	-0.029802393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52642	4.78362	-0.74280
y	14.98769	-15.15006	-0.16238
z	26.54331	-24.08978	2.45352
μ [Debye]			6.52896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78579855	Eh
Final Single Point Energy	-1968.81560094
CPCM Dielectric	-0.02868925	Eh
Nuclear Repulsion	2486.71259088	Eh
Dispersion correction	-0.029802393	Eh

Report data

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