Quinalphos_CONF66_octanol

Title:	Quinalphos_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393256
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_CONF66_octanol
S	3.582547	-0.322599	1.269939
P	1.929692	0.121129	0.410356
O	0.699667	-0.650883	1.153333
O	1.428050	1.623626	0.490649
O	1.821931	-0.203879	-1.141856
N	-1.029427	0.028760	-0.208682
N	-2.739053	-1.456360	1.423989
C	-2.360732	-0.019344	-0.467484
C	-3.227230	-0.765642	0.362016
C	-0.608468	-0.635903	0.808024
C	2.227766	2.696237	-0.057243
C	2.484672	-1.321226	-1.765396
C	-2.886310	0.683924	-1.566724
C	-4.607113	-0.792026	0.084675
C	-1.465096	-1.403046	1.647938
C	-4.233333	0.644151	-1.816383
C	-5.098955	-0.096052	-0.987747
C	1.891534	3.966950	0.675040
C	1.858670	-2.642440	-1.395372
H	3.289466	2.461128	0.050061
H	2.003791	2.781566	-1.121583
H	2.392007	-1.132409	-2.833599
H	3.545823	-1.299944	-1.510113
H	-2.212692	1.249673	-2.197501
H	-5.258462	-1.366071	0.731345
H	-1.058609	-1.949032	2.492056
H	-4.639837	1.183593	-2.661842
H	0.835524	4.219982	0.579414
H	2.142483	3.897782	1.733357
H	2.469843	4.785469	0.246718
H	2.009133	-2.890026	-0.344015
H	0.789859	-2.654510	-1.610398
H	2.326681	-3.431315	-1.985383
H	-6.159134	-0.111686	-1.203181

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	1.915126
P2	O4	1.586061
P2	O5	1.589530
P2	O3	1.631251
O3	C10	1.353026
O4	C11	1.445761
O5	C12	1.441004
N6	C10	1.285564
N6	C8	1.357080
N7	C15	1.294590
N7	C9	1.357643
C8	C13	1.406821
C8	C9	1.412745
C9	C14	1.407726
C10	C15	1.424000
C11	H20	1.092702
C11	H21	1.090993
C11	C18	1.504660
C12	C19	1.508112
C12	H23	1.091634
C12	H22	1.088713
C13	H24	1.082457
C13	C16	1.370541
C14	H25	1.082573
C14	C17	1.369809
C15	H26	1.084374
C16	H27	1.082148
C16	C17	1.408488
C17	H34	1.081959
C18	H28	1.090104
C18	H30	1.089897
C18	H29	1.089860
C19	H31	1.090545
C19	H33	1.090629
C19	H32	1.090293

Solvation input


CPCM Dielectric	-0.02186152Eh
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	-1541.24956729	Eh
Nuclear Repulsion	1774.22303312	Eh
Electronic Energy	-3315.47260041	Eh
One Electron Energy	-5641.93434063	Eh
Two Electron Energy	2326.46174022	Eh
Potential Energy	-3077.61359197	Eh
Kinetic Energy	1536.36402467	Eh
Virial Ratio	2.00317994
Dispersion correction	-0.015060706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75145	-1.53142	-0.77997
y	5.50200	-4.98898	0.51302
z	-10.09130	8.27236	-1.81895
μ [Debye]			5.19679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24956729	Eh
Final Single Point Energy	-1541.264628
CPCM Dielectric	-0.02186152	Eh
Nuclear Repulsion	1774.22303312	Eh
Dispersion correction	-0.015060706	Eh

Report data

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