Diazinon_CONF13_water

Title:	Diazinon_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385189
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_CONF13_water
S	-1.315807	-1.994397	0.612085
P	-1.450186	-0.084243	0.537165
O	-0.186500	0.752110	1.161512
O	-1.627908	0.630482	-0.867306
O	-2.617863	0.588539	1.380381
N	1.281001	0.042849	-0.448553
N	3.563745	0.594859	-0.322594
C	2.758987	-0.738970	-2.189209
C	2.531579	0.014791	-0.909052
C	1.946500	-0.133244	-3.331628
C	2.431675	-2.219486	-2.006892
C	1.071733	0.693913	0.666644
C	3.340354	1.262205	0.817870
C	2.075580	1.341278	1.370154
C	4.513331	1.913132	1.466872
C	-2.181144	-0.044321	-2.017619
C	-3.115434	0.028379	2.617125
C	-3.674237	-0.225045	-1.905486
C	-4.398349	-0.724156	2.376104
H	3.819460	-0.644843	-2.430130
H	2.176541	-0.645009	-4.266877
H	2.170732	0.925422	-3.469493
H	0.874409	-0.230978	-3.155193
H	2.658201	-2.769615	-2.920961
H	1.374766	-2.368853	-1.782612
H	3.015090	-2.664253	-1.199545
H	1.881585	1.875964	2.288953
H	4.228020	2.460193	2.362704
H	5.257875	1.165095	1.742934
H	4.995933	2.605611	0.776427
H	-1.925789	0.594318	-2.860857
H	-1.673872	-1.001151	-2.153655
H	-2.362320	-0.615164	3.074893
H	-3.272982	0.877841	3.279942
H	-4.048300	-0.658273	-2.833372
H	-3.945729	-0.901634	-1.094099
H	-4.182346	0.726655	-1.751452
H	-4.790699	-1.076595	3.330331
H	-5.154948	-0.086465	1.918746
H	-4.237747	-1.592240	1.737371

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	1.916340
P2	O5	1.589691
P2	O3	1.638962
P2	O4	1.585861
O3	C12	1.353304
O4	C16	1.443831
O5	C17	1.445992
N6	C12	1.308183
N6	C9	1.332964
N7	C13	1.340117
N7	C9	1.321279
C8	C9	1.502888
C8	C11	1.527187
C8	H20	1.091561
C8	C10	1.527141
C10	H21	1.090648
C10	H22	1.090899
C10	H23	1.090899
C11	H25	1.090719
C11	H26	1.090871
C11	H24	1.090632
C12	C14	1.386260
C13	C14	1.382362
C13	C15	1.490230
C14	H27	1.080609
C15	H29	1.090924
C15	H28	1.087747
C15	H30	1.090480
C16	H31	1.088171
C16	C18	1.508165
C16	H32	1.091492
C17	H34	1.088914
C17	H33	1.091274
C17	C19	1.506742
C18	H35	1.090221
C18	H36	1.090793
C18	H37	1.089786
C19	H39	1.090077
C19	H40	1.089653
C19	H38	1.090276

Solvation input


CPCM Dielectric	-0.02314869Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.88626205	Eh
Nuclear Repulsion	1895.97271719	Eh
Electronic Energy	-3440.85897924	Eh
One Electron Energy	-5890.37386871	Eh
Two Electron Energy	2449.51488947	Eh
Potential Energy	-3084.74160009	Eh
Kinetic Energy	1539.85533805	Eh
Virial Ratio	2.00326714
Dispersion correction	-0.019223480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30422	0.71760	-0.58662
y	-2.61299	3.52237	0.90938
z	-9.68502	10.10691	0.42190
μ [Debye]			2.95230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88626205	Eh
Final Single Point Energy	-1544.90548553
CPCM Dielectric	-0.02314869	Eh
Nuclear Repulsion	1895.97271719	Eh
Dispersion correction	-0.019223480	Eh

Report data

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