Diazinon_CONF144_octanol

Title:	Diazinon_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385218
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF144_octanol
S	-3.275673	1.059864	-1.325637
P	-1.723728	0.247767	-0.547872
O	-0.388397	1.088621	-0.960539
O	-1.726976	0.105563	1.036299
O	-1.324528	-1.203941	-1.045396
N	1.114935	-0.161841	0.249818
N	3.404857	0.373118	0.229338
C	2.624174	-1.518779	1.550151
C	2.376112	-0.362749	0.619322
C	2.231463	-2.837973	0.887726
C	1.868238	-1.323567	2.862720
C	0.881795	0.843424	-0.555788
C	3.160953	1.397873	-0.592662
C	1.875444	1.686083	-1.024035
C	4.321320	2.222711	-1.042856
C	-2.314368	1.090035	1.910198
C	-2.224992	-2.323737	-0.904089
C	-1.525468	2.375774	1.949119
C	-1.808745	-3.391092	-1.881010
H	3.695802	-1.536084	1.760101
H	1.164224	-2.864250	0.662020
H	2.452349	-3.674803	1.552009
H	2.777187	-3.003875	-0.042448
H	2.153219	-0.395348	3.360678
H	2.083923	-2.144013	3.548635
H	0.789643	-1.300555	2.698941
H	1.663710	2.512804	-1.687975
H	4.467888	2.123506	-2.119856
H	4.151552	3.280955	-0.840982
H	5.236716	1.914487	-0.542497
H	-3.347932	1.270551	1.607787
H	-2.327749	0.613634	2.888940
H	-2.169858	-2.687286	0.123327
H	-3.251203	-2.001632	-1.097514
H	-1.568573	2.917800	1.003839
H	-1.950765	3.025525	2.715061
H	-0.480971	2.198384	2.206745
H	-1.891925	-3.045878	-2.911605
H	-0.785328	-3.722552	-1.703315
H	-2.463071	-4.255313	-1.763207

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	P2	1.916495
P2	O3	1.631085
P2	O5	1.585669
P2	O4	1.590544
O3	C12	1.355482
O4	C16	1.441497
O5	C17	1.443865
N6	C12	1.309165
N6	C9	1.329460
N7	C9	1.323595
N7	C13	1.336150
C8	C9	1.504787
C8	C10	1.527515
C8	H20	1.092138
C8	C11	1.527215
C10	H22	1.091030
C10	H21	1.091161
C10	H23	1.091129
C11	H24	1.091223
C11	H25	1.090931
C11	H26	1.091201
C12	C14	1.384438
C13	C15	1.493146
C13	C14	1.386247
C14	H27	1.081256
C15	H29	1.090621
C15	H28	1.091445
C15	H30	1.087801
C16	C18	1.508974
C16	H32	1.088611
C16	H31	1.091922
C17	H33	1.091234
C17	H34	1.092828
C17	C19	1.505617
C18	H37	1.090327
C18	H36	1.090743
C18	H35	1.090507
C19	H38	1.090054
C19	H39	1.090332
C19	H40	1.090366

Solvation input


CPCM Dielectric	-0.02151838Eh
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	-1544.89609838	Eh
Nuclear Repulsion	1906.34707522	Eh
Electronic Energy	-3451.24317361	Eh
One Electron Energy	-5910.56655466	Eh
Two Electron Energy	2459.32338105	Eh
Potential Energy	-3084.72814426	Eh
Kinetic Energy	1539.83204588	Eh
Virial Ratio	2.00328870
Dispersion correction	-0.019359369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.48473	-10.84293	0.64180
y	-10.84589	10.61336	-0.23253
z	11.93283	-10.98087	0.95196
μ [Debye]			2.97750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89609838	Eh
Final Single Point Energy	-1544.91545775
CPCM Dielectric	-0.02151838	Eh
Nuclear Repulsion	1906.34707522	Eh
Dispersion correction	-0.019359369	Eh

Report data

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