Azinphos-ethyl_CONF331_octanol

Title:	Azinphos-ethyl_CONF331_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387461
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_CONF331_octanol
S	1.575088	1.231474	-1.667251
S	3.677127	0.838803	0.832956
P	2.059325	0.158323	0.048333
O	2.042247	-1.398468	-0.313941
O	0.706942	0.302240	0.884612
O	-1.035367	-1.788886	-0.977438
N	-1.040868	0.428352	-1.496404
N	-1.514491	1.681918	-1.388806
N	-2.448462	1.952170	-0.613888
C	0.125024	0.341117	-2.339831
C	-2.582306	-0.358731	0.109599
C	-1.504208	-0.681297	-0.806398
C	-3.009175	0.966590	0.176774
C	-3.155364	-1.323777	0.936851
C	-4.017434	1.336526	1.068516
C	3.220385	-2.136883	-0.685711
C	0.511488	-0.420350	2.121776
C	-4.145824	-0.950807	1.821291
C	-4.576480	0.378099	1.885772
C	3.723990	-1.787375	-2.064496
C	-0.365571	0.408621	3.021866
H	0.365608	-0.699442	-2.530172
H	-0.077154	0.825278	-3.294669
H	-2.820319	-2.351015	0.887092
H	-4.338128	2.369178	1.107746
H	3.996627	-1.978188	0.065391
H	2.914948	-3.181047	-0.637774
H	0.048810	-1.379678	1.886648
H	1.473871	-0.616478	2.601283
H	-4.594054	-1.691108	2.470412
H	-5.354818	0.654847	2.584398
H	4.102171	-0.766517	-2.119157
H	4.549053	-2.455354	-2.314510
H	2.950994	-1.915953	-2.822554
H	-0.546973	-0.139634	3.946602
H	0.110622	1.354460	3.279721
H	-1.332866	0.618712	2.564861

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	2.080713
S1	C10	1.829695
S2	P3	1.922490
P3	O5	1.596563
P3	O4	1.598478
O4	C16	1.439263
O5	C17	1.445999
O6	C12	1.214833
N7	N8	1.344367
N7	C12	1.386403
N7	C10	1.441625
N8	N9	1.243316
N9	C13	1.382358
C10	H23	1.089497
C10	H22	1.084838
C11	C14	1.394294
C11	C12	1.450998
C11	C13	1.393989
C13	C15	1.395938
C14	C18	1.379258
C14	H24	1.081642
C15	H25	1.082014
C15	C19	1.378050
C16	H27	1.088976
C16	H26	1.091737
C16	C20	1.508914
C17	H29	1.092966
C17	H28	1.090718
C17	C21	1.505519
C18	C19	1.398433
C18	H30	1.081810
C19	H31	1.081886
C20	H32	1.090027
C20	H34	1.090278
C20	H33	1.090611
C21	H37	1.090253
C21	H35	1.090242
C21	H36	1.089890

Solvation input


CPCM Dielectric	-0.03034232Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76825938	Eh
Nuclear Repulsion	2332.45037580	Eh
Electronic Energy	-4327.21863517	Eh
One Electron Energy	-7381.76404640	Eh
Two Electron Energy	3054.54541123	Eh
Potential Energy	-3983.85231469	Eh
Kinetic Energy	1989.08405532	Eh
Virial Ratio	2.00285770
Dispersion correction	-0.022861440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69604	-1.29555	-1.99159
y	-11.68100	9.89022	-1.79078
z	7.56629	-6.95165	0.61464
μ [Debye]			6.98468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76825938	Eh
Final Single Point Energy	-1994.79112082
CPCM Dielectric	-0.03034232	Eh
Nuclear Repulsion	2332.4503758	Eh
Dispersion correction	-0.022861440	Eh

Report data

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