Azinphos-ethyl_CONF211_water

Title:	Azinphos-ethyl_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387431
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF211_water
S	1.404162	0.717321	-2.140718
S	3.756129	-0.802675	-0.440148
P	2.088041	0.137924	-0.264260
O	0.890057	-0.668830	0.436131
O	2.073713	1.500125	0.561305
O	-1.690379	-0.194275	-2.545014
N	-1.015851	1.244675	-0.931089
N	-1.041313	1.756338	0.314502
N	-1.788044	1.276356	1.186062
C	-0.008774	1.828309	-1.777343
C	-2.613577	-0.397454	-0.363916
C	-1.771082	0.180023	-1.389853
C	-2.581347	0.181056	0.904660
C	-3.404307	-1.520652	-0.605299
C	-3.351744	-0.352915	1.939196
C	0.610059	-2.043824	0.097458
C	2.763462	1.643014	1.827105
C	-4.154857	-2.049036	0.423417
C	-4.129215	-1.463619	1.693890
C	-0.148746	-2.676321	1.233727
C	2.044843	0.967175	2.968832
H	-0.419691	2.080800	-2.753358
H	0.343775	2.739644	-1.304098
H	-3.422150	-1.972957	-1.587254
H	-3.318933	0.105971	2.918270
H	0.032040	-2.067479	-0.828740
H	1.547741	-2.574174	-0.078235
H	3.782632	1.265682	1.722389
H	2.818844	2.718138	1.983958
H	-4.768724	-2.922187	0.248960
H	-4.724407	-1.888543	2.490611
H	-1.096148	-2.172939	1.426627
H	-0.369326	-3.711934	0.975022
H	0.438819	-2.677454	2.151823
H	2.072003	-0.119330	2.893464
H	2.541598	1.242041	3.899663
H	1.006089	1.289668	3.037517

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	2.079540
S1	C10	1.833773
S2	P3	1.923065
P3	O4	1.605168
P3	O5	1.592908
O4	C16	1.443505
O5	C17	1.448593
O6	C12	1.216967
N7	N8	1.346827
N7	C12	1.383590
N7	C10	1.439089
N8	N9	1.244028
N9	C13	1.381376
C10	H23	1.085718
C10	H22	1.088673
C11	C14	1.394666
C11	C12	1.447696
C11	C13	1.394632
C13	C15	1.396031
C14	C18	1.378685
C14	H24	1.081265
C15	H25	1.081776
C15	C19	1.377788
C16	C20	1.505638
C16	H27	1.091507
C16	H26	1.092020
C17	C21	1.508878
C17	H29	1.087916
C17	H28	1.091812
C18	C19	1.399097
C18	H30	1.081508
C19	H31	1.081470
C20	H34	1.090016
C20	H32	1.090034
C20	H33	1.089990
C21	H36	1.090304
C21	H37	1.089830
C21	H35	1.089455

Solvation input


CPCM Dielectric	-0.03455534Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76298355	Eh
Nuclear Repulsion	2355.10308453	Eh
Electronic Energy	-4349.86606808	Eh
One Electron Energy	-7426.94772709	Eh
Two Electron Energy	3077.08165901	Eh
Potential Energy	-3983.83999422	Eh
Kinetic Energy	1989.07701067	Eh
Virial Ratio	2.00285860
Dispersion correction	-0.023626270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.00490	2.57386	-2.43104
y	-7.98787	7.56176	-0.42610
z	16.70573	-14.78808	1.91765
μ [Debye]			7.94445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76298355	Eh
Final Single Point Energy	-1994.78660982
CPCM Dielectric	-0.03455534	Eh
Nuclear Repulsion	2355.10308453	Eh
Dispersion correction	-0.023626270	Eh

Report data

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