Azinphos-ethyl_CONF203_octanol

Title:	Azinphos-ethyl_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387481
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_octanol
S	1.480550	1.530633	-1.395296
S	3.413963	0.973391	1.215817
P	1.944314	0.267075	0.197964
O	2.115681	-1.206111	-0.405183
O	0.529579	0.160341	0.928979
O	-0.932171	-1.689644	-1.192733
N	-1.077265	0.561092	-1.498140
N	-1.654141	1.760317	-1.306725
N	-2.632526	1.889985	-0.550543
C	0.138844	0.641332	-2.267887
C	-2.601631	-0.477645	-0.023500
C	-1.480902	-0.638321	-0.931169
C	-3.133734	0.800758	0.138326
C	-3.119979	-1.551010	0.700106
C	-4.194082	1.014321	1.020910
C	3.391467	-1.761398	-0.778141
C	0.370104	-0.351000	2.269849
C	-4.160720	-1.331650	1.578443
C	-4.697275	-0.049893	1.737265
C	3.968303	-1.140613	-2.026184
C	0.592384	-1.839246	2.374739
H	0.459211	-0.353391	-2.559715
H	-0.037489	1.224957	-3.170605
H	-2.704758	-2.541948	0.575280
H	-4.598115	2.011564	1.133993
H	4.083218	-1.667395	0.061391
H	3.191337	-2.820912	-0.930801
H	1.036271	0.196144	2.940529
H	-0.654420	-0.093361	2.534774
H	-4.566311	-2.156116	2.149264
H	-5.514348	0.106472	2.428896
H	4.869236	-1.689995	-2.303097
H	3.274077	-1.197228	-2.864857
H	4.253390	-0.099260	-1.876576
H	-0.008139	-2.389488	1.650327
H	1.638619	-2.114851	2.243974
H	0.292061	-2.163448	3.371983

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	1.830969
S1	P3	2.085697
S2	P3	1.922180
P3	O5	1.596011
P3	O4	1.601071
O4	C16	1.440511
O5	C17	1.443896
O6	C12	1.214414
N7	C10	1.441482
N7	N8	1.344458
N7	C12	1.386712
N8	N9	1.243327
N9	C13	1.382811
C10	H22	1.085022
C10	H23	1.089317
C11	C14	1.394418
C11	C12	1.451108
C11	C13	1.394143
C13	C15	1.396031
C14	C18	1.379397
C14	H24	1.081641
C15	C19	1.378013
C15	H25	1.081908
C16	C20	1.508551
C16	H27	1.089003
C16	H26	1.091865
C17	H28	1.092226
C17	C21	1.508405
C17	H29	1.089134
C18	C19	1.398577
C18	H30	1.081705
C19	H31	1.081856
C20	H34	1.089988
C20	H32	1.090954
C20	H33	1.090196
C21	H36	1.089801
C21	H37	1.090778
C21	H35	1.090031

Solvation input


CPCM Dielectric	-0.02984623Eh
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	-1994.76672244	Eh
Nuclear Repulsion	2333.80137942	Eh
Electronic Energy	-4328.56810187	Eh
One Electron Energy	-7384.64413280	Eh
Two Electron Energy	3056.07603094	Eh
Potential Energy	-3983.84260444	Eh
Kinetic Energy	1989.07588199	Eh
Virial Ratio	2.00286105
Dispersion correction	-0.022558619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01782	-4.69188	-1.67406
y	-15.41442	13.61178	-1.80264
z	5.11106	-4.67898	0.43208
μ [Debye]			6.34873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76672244	Eh
Final Single Point Energy	-1994.78928106
CPCM Dielectric	-0.02984623	Eh
Nuclear Repulsion	2333.80137942	Eh
Dispersion correction	-0.022558619	Eh

Report data

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