Quinalphos_CONF23_octanol

Title:	Quinalphos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393273
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_CONF23_octanol
S	1.329565	2.413251	0.792299
P	1.642293	0.880812	-0.303539
O	0.428649	0.490508	-1.349945
O	2.801209	1.098244	-1.357637
O	1.971034	-0.509030	0.392424
N	-1.016381	-0.160888	0.299413
N	-2.977516	-0.456155	-1.660547
C	-2.266663	-0.566110	0.634878
C	-3.260387	-0.716267	-0.358204
C	-0.787852	0.078177	-0.944810
C	3.329711	0.061917	-2.220232
C	1.872240	-0.746495	1.812069
C	-2.579900	-0.837206	1.979284
C	-4.552159	-1.139787	0.008149
C	-1.778744	-0.067128	-1.957752
C	-3.845122	-1.245416	2.311756
C	-4.836380	-1.399383	1.322923
C	4.688416	-0.373581	-1.737911
C	3.199035	-0.525213	2.490279
H	2.644927	-0.784709	-2.285344
H	3.389668	0.510540	-3.210509
H	1.099748	-0.109035	2.241781
H	1.544836	-1.780605	1.907704
H	-1.811459	-0.715006	2.731850
H	-5.303602	-1.253070	-0.762879
H	-1.539419	0.145195	-2.993921
H	-4.088757	-1.453144	3.345558
H	5.376700	0.468637	-1.672119
H	4.636414	-0.858714	-0.764058
H	5.106010	-1.089578	-2.446580
H	3.102873	-0.768638	3.549235
H	3.978470	-1.162637	2.072325
H	3.518561	0.514400	2.415448
H	-5.827805	-1.724931	1.609029

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	1.909720
P2	O5	1.588740
P2	O4	1.581609
P2	O3	1.649313
O3	C10	1.346858
O4	C11	1.448226
O5	C12	1.442755
N6	C10	1.287427
N6	C8	1.356446
N7	C15	1.294885
N7	C9	1.357855
C8	C9	1.412886
C8	C13	1.406783
C9	C14	1.407927
C10	C15	1.424441
C11	H21	1.088809
C11	C18	1.506111
C11	H20	1.090846
C12	H23	1.088909
C12	C19	1.506426
C12	H22	1.089840
C13	H24	1.082492
C13	C16	1.370387
C14	H25	1.082582
C14	C17	1.369964
C15	H26	1.084437
C16	H27	1.082246
C16	C17	1.408577
C17	H34	1.082017
C18	H28	1.089676
C18	H29	1.089242
C18	H30	1.090527
C19	H32	1.090190
C19	H31	1.090821
C19	H33	1.090180

Solvation input


CPCM Dielectric	-0.02163481Eh
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	-1541.24940920	Eh
Nuclear Repulsion	1777.81516643	Eh
Electronic Energy	-3319.06457563	Eh
One Electron Energy	-5649.04844389	Eh
Two Electron Energy	2329.98386826	Eh
Potential Energy	-3077.61647565	Eh
Kinetic Energy	1536.36706645	Eh
Virial Ratio	2.00317785
Dispersion correction	-0.015787973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.09749	-12.75336	0.34414
y	-10.87416	8.68551	-2.18864
z	5.33262	-5.25011	0.08251
μ [Debye]			5.63534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.2494092	Eh
Final Single Point Energy	-1541.26519717
CPCM Dielectric	-0.02163481	Eh
Nuclear Repulsion	1777.81516643	Eh
Dispersion correction	-0.015787973	Eh

Report data

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