Azinphos-methyl_CONF47_water

Title:	Azinphos-methyl_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387328
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF47_water
S	-1.911101	-1.432184	0.540715
S	-3.787119	1.127782	-0.243200
P	-2.077393	0.321900	-0.574984
O	-1.681179	-0.048235	-2.075500
O	-0.775563	1.199452	-0.265514
O	0.809464	-1.417692	2.227687
N	0.781588	-1.356126	-0.034494
N	1.215250	-0.925311	-1.234633
N	2.143605	-0.101682	-1.318444
C	2.333167	0.016027	1.097983
C	-0.379810	-2.203517	-0.104933
C	1.269457	-0.960979	1.198272
C	2.731088	0.412855	-0.178558
C	2.934283	0.572298	2.226723
C	3.746444	1.358176	-0.334379
C	3.932323	1.509541	2.065224
C	4.339160	1.899879	0.784811
C	-2.554128	-0.860507	-2.869054
C	-0.678957	1.922477	0.966826
H	-0.514690	-2.504072	-1.139886
H	-0.245032	-3.098954	0.499684
H	2.618402	0.270660	3.215959
H	4.049528	1.653446	-1.329826
H	4.404996	1.947377	2.933573
H	5.124909	2.634594	0.673636
H	-2.774070	-1.810396	-2.379215
H	-2.032302	-1.055189	-3.801732
H	-3.487372	-0.338018	-3.077553
H	-1.439671	2.701055	1.019534
H	0.306556	2.379549	0.980740
H	-0.779426	1.261463	1.828989

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	C11	1.832121
S1	P3	2.085485
S2	P3	1.919033
P3	O4	1.595473
P3	O5	1.600197
O4	C18	1.432325
O5	C19	1.432047
O6	C12	1.216501
N7	N8	1.346847
N7	C12	1.383427
N7	C11	1.439402
N8	N9	1.243878
N9	C13	1.381747
C10	C13	1.394765
C10	C12	1.447784
C10	C14	1.394572
C11	H20	1.086119
C11	H21	1.088822
C13	C15	1.396016
C14	C16	1.378619
C14	H22	1.081367
C15	C17	1.377440
C15	H23	1.081646
C16	C17	1.399049
C16	H24	1.081272
C17	H25	1.081465
C18	H28	1.089684
C18	H27	1.086320
C18	H26	1.091149
C19	H30	1.086437
C19	H31	1.091036
C19	H29	1.089792

Solvation input


CPCM Dielectric	-0.03622892Eh
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	-1916.11872974	Eh
Nuclear Repulsion	2007.80944980	Eh
Electronic Energy	-3923.92817954	Eh
One Electron Energy	-6628.39664675	Eh
Two Electron Energy	2704.46846720	Eh
Potential Energy	-3826.98160994	Eh
Kinetic Energy	1910.86288019	Eh
Virial Ratio	2.00275051
Dispersion correction	-0.018136049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.85751	-4.48006	2.37745
y	3.14694	-3.15674	-0.00980
z	-0.42306	0.29846	-0.12461
μ [Debye]			6.05134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11872974	Eh
Final Single Point Energy	-1916.13686579
CPCM Dielectric	-0.03622892	Eh
Nuclear Repulsion	2007.8094498	Eh
Dispersion correction	-0.018136049	Eh

Report data

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