Azinphos-ethyl_CONF203_water

Title:	Azinphos-ethyl_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387435
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_CONF203_water
S	1.484885	1.529641	-1.394218
S	3.403679	0.962114	1.228462
P	1.930333	0.269742	0.206470
O	2.090267	-1.206498	-0.389514
O	0.512128	0.178310	0.930221
O	-0.893034	-1.689278	-1.184608
N	-1.067775	0.554204	-1.521750
N	-1.642476	1.755539	-1.323436
N	-2.614991	1.883839	-0.558672
C	0.155604	0.640072	-2.281991
C	-2.569229	-0.480941	-0.020706
C	-1.453252	-0.638380	-0.932160
C	-3.107992	0.794966	0.137019
C	-3.075467	-1.552989	0.713322
C	-4.166226	1.006409	1.021451
C	3.363133	-1.763924	-0.774619
C	0.338736	-0.345235	2.266901
C	-4.116391	-1.335980	1.592215
C	-4.661940	-0.057404	1.743944
C	3.934475	-1.130585	-2.019074
C	0.555840	-1.835177	2.362192
H	0.482451	-0.351458	-2.576806
H	-0.014136	1.223501	-3.185225
H	-2.653447	-2.541737	0.595699
H	-4.576506	2.001303	1.131289
H	4.058080	-1.680034	0.062784
H	3.159518	-2.820648	-0.936714
H	1.001936	0.194166	2.946022
H	-0.686932	-0.086259	2.523419
H	-4.514470	-2.159735	2.168788
H	-5.478240	0.097585	2.436213
H	4.830279	-1.680703	-2.308612
H	3.232560	-1.172512	-2.852013
H	4.224911	-0.092360	-1.858105
H	-0.046590	-2.379389	1.634851
H	1.601779	-2.112669	2.231778
H	0.253152	-2.163031	3.357059

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	1.829334
S1	P3	2.085179
S2	P3	1.922133
P3	O5	1.594829
P3	O4	1.600019
O4	C16	1.441949
O5	C17	1.445987
O6	C12	1.217358
N7	C10	1.442912
N7	N8	1.346408
N7	C12	1.385087
N8	N9	1.243829
N9	C13	1.382997
C10	H22	1.084839
C10	H23	1.088592
C11	C14	1.394403
C11	C12	1.449462
C11	C13	1.393945
C13	C15	1.395273
C14	C18	1.379518
C14	H24	1.081461
C15	C19	1.378197
C15	H25	1.081762
C16	C20	1.508714
C16	H27	1.088301
C16	H26	1.091436
C17	H28	1.091784
C17	C21	1.508689
C17	H29	1.088515
C18	C19	1.398357
C18	H30	1.081423
C19	H31	1.081482
C20	H34	1.090035
C20	H32	1.090379
C20	H33	1.090060
C21	H36	1.089953
C21	H37	1.090353
C21	H35	1.090006

Solvation input


CPCM Dielectric	-0.03581625Eh
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	-1994.76130010	Eh
Nuclear Repulsion	2340.29043300	Eh
Electronic Energy	-4335.05173310	Eh
One Electron Energy	-7397.81431693	Eh
Two Electron Energy	3062.76258383	Eh
Potential Energy	-3983.84460650	Eh
Kinetic Energy	1989.08330640	Eh
Virial Ratio	2.00285458
Dispersion correction	-0.022829504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.85016	-4.63269	-1.78253
y	-15.37607	13.56027	-1.81579
z	5.06519	-4.59706	0.46813
μ [Debye]			6.57617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7613001	Eh
Final Single Point Energy	-1994.7841296
CPCM Dielectric	-0.03581625	Eh
Nuclear Repulsion	2340.290433	Eh
Dispersion correction	-0.022829504	Eh

Report data

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