Quinalphos_CONF65_octanol

Title:	Quinalphos_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393257
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Quinalphos_CONF65_octanol
S	3.378456	-0.571553	1.479424
P	1.800540	-0.219610	0.454428
O	0.480117	-0.722188	1.273212
O	1.519029	1.296560	0.071835
O	1.616233	-0.989892	-0.915438
N	-1.116056	-0.097965	-0.262022
N	-3.036393	-1.099477	1.498978
C	-2.434339	-0.042515	-0.576580
C	-3.406770	-0.548553	0.314262
C	-0.806663	-0.623381	0.869782
C	1.843230	2.390409	0.956910
C	2.688122	-1.197060	-1.857668
C	-2.838637	0.522971	-1.799653
C	-4.769667	-0.479525	-0.029759
C	-1.773063	-1.140333	1.779174
C	-4.171744	0.579727	-2.112560
C	-5.142810	0.077547	-1.224453
C	3.073274	3.113659	0.471878
C	3.071863	0.062949	-2.594334
H	0.970547	3.042625	0.952372
H	1.982006	2.030764	1.978291
H	3.546401	-1.629185	-1.338748
H	2.302578	-1.945885	-2.547449
H	-2.084331	0.906656	-2.474744
H	-5.502549	-0.871281	0.664000
H	-1.458980	-1.578106	2.720346
H	-4.485742	1.016274	-3.051708
H	3.953021	2.470914	0.506994
H	2.946797	3.481850	-0.546676
H	3.260710	3.973160	1.116462
H	2.204336	0.542522	-3.048008
H	3.574317	0.784725	-1.949913
H	3.765009	-0.197805	-3.394853
H	-6.189613	0.134300	-1.491862

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	P2	1.914236
P2	O4	1.588835
P2	O5	1.582352
P2	O3	1.632945
O3	C10	1.352154
O4	C11	1.443942
O5	C12	1.442103
N6	C8	1.356426
N6	C10	1.285600
N7	C15	1.294674
N7	C9	1.358031
C8	C13	1.406819
C8	C9	1.412549
C9	C14	1.407339
C10	C15	1.424136
C11	H21	1.091706
C11	C18	1.507101
C11	H20	1.089487
C12	H22	1.092086
C12	C19	1.509158
C12	H23	1.088660
C13	H24	1.082562
C13	C16	1.370513
C14	H25	1.082539
C14	C17	1.369985
C15	H26	1.084481
C16	H27	1.082205
C16	C17	1.408506
C17	H34	1.081908
C18	H28	1.090096
C18	H29	1.090419
C18	H30	1.090579
C19	H31	1.090144
C19	H33	1.090539
C19	H32	1.090275

Solvation input


CPCM Dielectric	-0.02188747Eh
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	-1541.24829631	Eh
Nuclear Repulsion	1772.67846968	Eh
Electronic Energy	-3313.92676599	Eh
One Electron Energy	-5638.91206821	Eh
Two Electron Energy	2324.98530222	Eh
Potential Energy	-3077.62459120	Eh
Kinetic Energy	1536.37629490	Eh
Virial Ratio	2.00317110
Dispersion correction	-0.015193781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.72263	-7.28687	-0.56424
y	11.77203	-10.61358	1.15845
z	-11.78243	10.41148	-1.37094
μ [Debye]			4.78227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24829631	Eh
Final Single Point Energy	-1541.26349009
CPCM Dielectric	-0.02188747	Eh
Nuclear Repulsion	1772.67846968	Eh
Dispersion correction	-0.015193781	Eh

Report data

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