Azinphos-ethyl_CONF122_octanol

Title:	Azinphos-ethyl_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387486
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_CONF122_octanol
S	1.543188	0.390180	-2.035399
S	3.689342	-0.908265	0.132509
P	2.014888	0.023481	-0.041383
O	0.742483	-0.707186	0.609621
O	1.892202	1.486638	0.575372
O	-1.565693	-0.515190	-2.534940
N	-0.945142	1.108285	-1.083927
N	-1.048518	1.797193	0.068067
N	-1.874745	1.466543	0.936702
C	0.125304	1.552942	-1.935724
C	-2.658944	-0.379385	-0.428490
C	-1.712526	0.016310	-1.452900
C	-2.694384	0.370657	0.747072
C	-3.500636	-1.480613	-0.584462
C	-3.577798	0.028178	1.772789
C	0.666076	-2.133985	0.797368
C	2.016985	1.718552	1.997957
C	-4.364630	-1.817912	0.435497
C	-4.402782	-1.063032	1.612845
C	0.532263	-2.905587	-0.492126
C	3.329852	2.391818	2.301359
H	-0.216282	1.662828	-2.964144
H	0.462839	2.519467	-1.574543
H	-3.471878	-2.062207	-1.495936
H	-3.597745	0.622015	2.677006
H	1.540787	-2.466816	1.358137
H	-0.209631	-2.280940	1.427604
H	1.171492	2.350177	2.269689
H	1.921735	0.784574	2.555980
H	-5.019686	-2.671399	0.325705
H	-5.086899	-1.340111	2.403895
H	-0.337447	-2.595525	-1.070323
H	1.417663	-2.817209	-1.121275
H	0.407979	-3.962007	-0.250733
H	3.438665	3.326374	1.751075
H	3.375760	2.624627	3.365763
H	4.174394	1.746256	2.062400

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	1.836395
S1	P3	2.081602
S2	P3	1.924106
P3	O4	1.605209
P3	O5	1.592566
O4	C16	1.441125
O5	C17	1.446756
O6	C12	1.214439
N7	C10	1.438448
N7	N8	1.346243
N7	C12	1.384712
N8	N9	1.243586
N9	C13	1.381569
C10	H23	1.085611
C10	H22	1.089222
C11	C13	1.394907
C11	C12	1.449723
C11	C14	1.394803
C13	C15	1.396355
C14	H24	1.081602
C14	C18	1.378613
C15	H25	1.081965
C15	C19	1.377287
C16	H26	1.091035
C16	C20	1.508665
C16	H27	1.088878
C17	H29	1.092143
C17	C21	1.506307
C17	H28	1.089792
C18	H30	1.081477
C18	C19	1.399088
C19	H31	1.081919
C20	H33	1.089758
C20	H34	1.090752
C20	H32	1.089424
C21	H37	1.089543
C21	H36	1.090534
C21	H35	1.089976

Solvation input


CPCM Dielectric	-0.02803389Eh
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	-1994.76696812	Eh
Nuclear Repulsion	2343.60415046	Eh
Electronic Energy	-4338.37111858	Eh
One Electron Energy	-7403.98844231	Eh
Two Electron Energy	3065.61732373	Eh
Potential Energy	-3983.84450352	Eh
Kinetic Energy	1989.07753540	Eh
Virial Ratio	2.00286034
Dispersion correction	-0.022675188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90119	-0.68892	-2.59011
y	-4.27735	4.09017	-0.18719
z	11.71638	-10.00241	1.71397
μ [Debye]			7.90879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76696812	Eh
Final Single Point Energy	-1994.78964331
CPCM Dielectric	-0.02803389	Eh
Nuclear Repulsion	2343.60415046	Eh
Dispersion correction	-0.022675188	Eh

Report data

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