Azinphos-ethyl_CONF341_water

Title:	Azinphos-ethyl_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387414
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_CONF341_water
S	1.293805	0.826097	1.334333
S	2.251428	1.643088	-1.835179
P	2.217498	0.284526	-0.478717
O	1.530814	-1.057032	-0.984753
O	3.617432	-0.237854	0.088970
O	-1.847936	0.601561	2.445503
N	-1.230575	1.034078	0.309218
N	-1.308055	0.863002	-1.023259
N	-2.204264	0.160302	-1.525397
C	-0.104572	1.825275	0.736833
C	-3.096662	-0.367476	0.668663
C	-2.042892	0.434617	1.255481
C	-3.132069	-0.473875	-0.721862
C	-4.043393	-1.031094	1.448712
C	-4.120398	-1.240160	-1.342230
C	1.436648	-2.265600	-0.190616
C	4.659526	0.689813	0.469492
C	-5.018006	-1.784176	0.829113
C	-5.055568	-1.887939	-0.565567
C	0.001892	-2.559132	0.163841
C	5.726096	0.749304	-0.593512
H	0.218428	2.448596	-0.094413
H	-0.391277	2.472519	1.562047
H	-4.012798	-0.951571	2.526724
H	-4.136866	-1.313241	-2.421287
H	1.858277	-3.056183	-0.809957
H	2.048624	-2.193343	0.709690
H	4.239971	1.681203	0.655659
H	5.057572	0.318730	1.412560
H	-5.759133	-2.299920	1.424073
H	-5.825746	-2.482869	-1.037228
H	-0.385705	-1.850943	0.894611
H	-0.643123	-2.553764	-0.714851
H	-0.051814	-3.552612	0.609717
H	5.329434	1.132002	-1.533400
H	6.519843	1.420170	-0.264297
H	6.168297	-0.230717	-0.771974

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	C10	1.819566
S1	P3	2.105625
S2	P3	1.920112
P3	O4	1.589775
P3	O5	1.598426
O4	C16	1.449192
O5	C17	1.446141
O6	C12	1.217387
N7	C10	1.441086
N7	N8	1.345647
N7	C12	1.383700
N8	N9	1.244637
N9	C13	1.381547
C10	H22	1.088039
C10	H23	1.087245
C11	C12	1.448496
C11	C13	1.395039
C11	C14	1.394692
C13	C15	1.396010
C14	H24	1.081374
C14	C18	1.378733
C15	C19	1.377449
C15	H25	1.081654
C16	H27	1.091003
C16	C20	1.506760
C16	H26	1.089209
C17	H29	1.088816
C17	H28	1.092492
C17	C21	1.507013
C18	C19	1.399039
C18	H30	1.081313
C19	H31	1.081471
C20	H34	1.090272
C20	H32	1.088939
C20	H33	1.090033
C21	H36	1.090173
C21	H35	1.089582
C21	H37	1.089877

Solvation input


CPCM Dielectric	-0.03666155Eh
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	-1994.76321690	Eh
Nuclear Repulsion	2273.19245167	Eh
Electronic Energy	-4267.95566857	Eh
One Electron Energy	-7263.52687707	Eh
Two Electron Energy	2995.57120850	Eh
Potential Energy	-3983.84410149	Eh
Kinetic Energy	1989.08088459	Eh
Virial Ratio	2.00285676
Dispersion correction	-0.020604664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48306	-8.44996	-0.96691
y	-10.63892	8.93021	-1.70871
z	2.85080	-1.65474	1.19606
μ [Debye]			5.84346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7632169	Eh
Final Single Point Energy	-1994.78382156
CPCM Dielectric	-0.03666155	Eh
Nuclear Repulsion	2273.19245167	Eh
Dispersion correction	-0.020604664	Eh

Report data

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