Azinphos-ethyl_CONF445_water

Title:	Azinphos-ethyl_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387395
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_CONF445_water
S	1.555048	1.482902	-1.594107
S	3.622106	0.925022	0.872104
P	2.014111	0.281893	0.037257
O	2.001383	-1.240224	-0.446654
O	0.667072	0.324591	0.896069
O	-0.950425	-1.652544	-1.244767
N	-1.038604	0.606463	-1.514990
N	-1.528908	1.829293	-1.235159
N	-2.430775	1.982134	-0.392527
C	0.120620	0.651576	-2.371137
C	-2.479042	-0.399302	0.062968
C	-1.440597	-0.583253	-0.930697
C	-2.930805	0.897088	0.303662
C	-2.984686	-1.468744	0.800657
C	-3.902115	1.132800	1.277427
C	3.108221	-1.864770	-1.125434
C	0.517468	-0.537695	2.053416
C	-3.938846	-1.228558	1.767203
C	-4.396668	0.071410	2.004193
C	3.005896	-3.352974	-0.916363
C	-0.350306	0.159580	3.066154
H	0.382067	-0.349608	-2.695046
H	-0.095299	1.249294	-3.254976
H	-2.629194	-2.473415	0.617490
H	-4.244341	2.143478	1.454750
H	3.054226	-1.607716	-2.184778
H	4.048668	-1.478619	-0.727574
H	0.067625	-1.474071	1.721757
H	1.496584	-0.764159	2.482367
H	-4.336700	-2.050408	2.346517
H	-5.144265	0.244632	2.766152
H	3.822417	-3.844051	-1.445115
H	3.085673	-3.612613	0.139194
H	2.068680	-3.750577	-1.305274
H	-1.333867	0.400379	2.662566
H	-0.494768	-0.501273	3.920784
H	0.115196	1.076723	3.426160

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	2.077140
S1	C10	1.830973
S2	P3	1.922559
P3	O5	1.598091
P3	O4	1.597239
O4	C16	1.440795
O5	C17	1.450990
O6	C12	1.217494
N7	N8	1.346854
N7	C12	1.385071
N7	C10	1.441812
N8	N9	1.243685
N9	C13	1.382763
C10	H23	1.088604
C10	H22	1.084270
C11	C14	1.394119
C11	C12	1.448991
C11	C13	1.393790
C13	C15	1.395429
C14	C18	1.379247
C14	H24	1.081336
C15	H25	1.081680
C15	C19	1.378158
C16	C20	1.506298
C16	H26	1.091422
C16	H27	1.091717
C17	H29	1.092682
C17	H28	1.090484
C17	C21	1.504946
C18	C19	1.398457
C18	H30	1.081356
C19	H31	1.081429
C20	H33	1.089944
C20	H34	1.089823
C20	H32	1.089698
C21	H35	1.090073
C21	H36	1.089949
C21	H37	1.089701

Solvation input


CPCM Dielectric	-0.03675510Eh
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	-1994.76392106	Eh
Nuclear Repulsion	2336.68418148	Eh
Electronic Energy	-4331.44810254	Eh
One Electron Energy	-7390.31894645	Eh
Two Electron Energy	3058.87084391	Eh
Potential Energy	-3983.84299338	Eh
Kinetic Energy	1989.07907232	Eh
Virial Ratio	2.00285803
Dispersion correction	-0.022822446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97734	-0.12070	-2.09804
y	-16.55723	14.58241	-1.97482
z	9.13757	-8.66897	0.46860
μ [Debye]			7.41981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76392106	Eh
Final Single Point Energy	-1994.78674351
CPCM Dielectric	-0.0367551	Eh
Nuclear Repulsion	2336.68418148	Eh
Dispersion correction	-0.022822446	Eh

Report data

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