Diazinon_CONF7_octanol

Title:	Diazinon_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385200
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_CONF7_octanol
S	-2.010829	-0.440274	-1.611158
P	-1.828510	0.292908	0.149859
O	-0.535675	1.255404	0.429832
O	-2.968804	1.305414	0.607204
O	-1.736137	-0.680127	1.397791
N	1.009589	-0.397877	0.090643
N	3.302998	0.108373	0.017589
C	2.558896	-2.190132	-0.340375
C	2.289697	-0.737087	-0.049509
C	4.004849	-2.596760	-0.103365
C	2.124572	-2.504019	-1.775113
C	0.750250	0.870591	0.290550
C	3.033175	1.398241	0.236140
C	1.730173	1.845336	0.377183
C	4.183357	2.346765	0.311153
C	-3.761001	2.073936	-0.319363
C	-2.411522	-1.956368	1.434832
C	-2.992985	3.219314	-0.930175
C	-1.455557	-3.077602	1.119731
H	1.916390	-2.768052	0.331736
H	4.687172	-2.081767	-0.780081
H	4.118979	-3.669074	-0.270412
H	4.326888	-2.387879	0.917544
H	2.726116	-1.949785	-2.498849
H	1.077135	-2.251756	-1.944720
H	2.248375	-3.567439	-1.984913
H	1.493079	2.886496	0.547872
H	4.176522	3.026346	-0.542952
H	4.127696	2.962276	1.209370
H	5.129207	1.810377	0.312269
H	-4.158653	1.411969	-1.091593
H	-4.599744	2.437962	0.272102
H	-2.804715	-2.045357	2.447035
H	-3.262099	-1.959968	0.750204
H	-2.183923	2.873035	-1.574806
H	-3.672170	3.809827	-1.546747
H	-2.576703	3.877485	-0.166993
H	-1.968372	-4.030688	1.255096
H	-1.105156	-3.029592	0.089254
H	-0.593471	-3.065513	1.787195

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	1.916240
P2	O5	1.585139
P2	O3	1.635911
P2	O4	1.592044
O3	C12	1.349475
O4	C16	1.441086
O5	C17	1.444406
N6	C9	1.331684
N6	C12	1.310050
N7	C13	1.335788
N7	C9	1.321395
C8	C10	1.520625
C8	H20	1.094778
C8	C11	1.531547
C8	C9	1.506124
C10	H22	1.091232
C10	H23	1.090686
C10	H21	1.090288
C11	H24	1.092165
C11	H26	1.090965
C11	H25	1.090655
C12	C14	1.384876
C13	C15	1.492730
C13	C14	1.384775
C14	H27	1.081371
C15	H29	1.090296
C15	H30	1.087357
C15	H28	1.091500
C16	H32	1.088961
C16	C18	1.508254
C16	H31	1.092093
C17	H33	1.089530
C17	H34	1.091884
C17	C19	1.506759
C18	H35	1.090889
C18	H36	1.090944
C18	H37	1.090379
C19	H38	1.090723
C19	H39	1.089481
C19	H40	1.090342

Solvation input


CPCM Dielectric	-0.01958165Eh
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	-1544.89517892	Eh
Nuclear Repulsion	1895.37450469	Eh
Electronic Energy	-3440.26968361	Eh
One Electron Energy	-5889.14738410	Eh
Two Electron Energy	2448.87770050	Eh
Potential Energy	-3084.74548760	Eh
Kinetic Energy	1539.85030868	Eh
Virial Ratio	2.00327621
Dispersion correction	-0.019101586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.08210	-11.50991	-0.42781
y	-7.30307	8.08280	0.77973
z	-2.00699	2.70545	0.69845
μ [Debye]			2.87441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89517892	Eh
Final Single Point Energy	-1544.9142805
CPCM Dielectric	-0.01958165	Eh
Nuclear Repulsion	1895.37450469	Eh
Dispersion correction	-0.019101586	Eh

Report data

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