Diazinon_CONF48_water

Title:	Diazinon_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385170
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_CONF48_water
S	-1.608194	-0.076288	-1.986548
P	-1.532925	0.539297	-0.173130
O	-0.237355	1.428218	0.274283
O	-2.636247	1.600548	0.262124
O	-1.526169	-0.532031	0.997590
N	1.250836	-0.280916	-0.072247
N	3.556283	0.052063	0.250656
C	2.758967	-2.105777	-0.539060
C	2.513316	-0.695826	-0.079242
C	2.588454	-2.176832	-2.058161
C	1.845740	-3.106963	0.161048
C	1.034354	0.965267	0.270081
C	3.324959	1.319363	0.607673
C	2.041632	1.840892	0.629033
C	4.490498	2.173412	0.976482
C	-3.703528	2.048322	-0.599922
C	-2.322445	-1.732499	0.978682
C	-4.850040	1.070075	-0.628171
C	-1.891242	-2.585906	2.142866
H	3.796567	-2.345283	-0.298285
H	1.566521	-1.930736	-2.352011
H	2.804824	-3.183743	-2.417595
H	3.261825	-1.489177	-2.571570
H	1.948032	-3.057705	1.245957
H	2.099043	-4.121363	-0.149362
H	0.797617	-2.937178	-0.088121
H	1.840700	2.865094	0.910849
H	5.414981	1.601623	0.982875
H	4.598176	2.995546	0.267427
H	4.347361	2.619749	1.960836
H	-4.015505	3.003280	-0.181447
H	-3.314698	2.230735	-1.602384
H	-3.378255	-1.464731	1.057222
H	-2.171986	-2.252757	0.031044
H	-5.643201	1.472910	-1.259260
H	-4.550557	0.109142	-1.046632
H	-5.263735	0.906875	0.366921
H	-0.839212	-2.862543	2.065181
H	-2.049166	-2.076723	3.093610
H	-2.479473	-3.502827	2.153353

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	1.916532
P2	O3	1.633665
P2	O4	1.591546
P2	O5	1.586939
O3	C12	1.353361
O4	C16	1.443161
O5	C17	1.440672
N6	C12	1.310353
N6	C9	1.328930
N7	C9	1.325123
N7	C13	1.336795
C8	C9	1.503243
C8	H20	1.091764
C8	C11	1.525290
C8	C10	1.530291
C10	H22	1.090816
C10	H21	1.091448
C10	H23	1.090819
C11	H25	1.090653
C11	H24	1.090833
C11	H26	1.090630
C12	C14	1.382091
C13	C14	1.385416
C13	C15	1.491275
C14	H27	1.081103
C15	H28	1.087038
C15	H30	1.090256
C15	H29	1.090989
C16	H31	1.088299
C16	H32	1.090593
C16	C18	1.507400
C17	H33	1.092064
C17	H34	1.091478
C17	C19	1.506507
C18	H36	1.090042
C18	H35	1.090712
C18	H37	1.089948
C19	H38	1.090564
C19	H39	1.090010
C19	H40	1.089436

Solvation input


CPCM Dielectric	-0.02388775Eh
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	-1544.88486348	Eh
Nuclear Repulsion	1893.43269228	Eh
Electronic Energy	-3438.31755576	Eh
One Electron Energy	-5885.33572510	Eh
Two Electron Energy	2447.01816934	Eh
Potential Energy	-3084.74908705	Eh
Kinetic Energy	1539.86422357	Eh
Virial Ratio	2.00326044
Dispersion correction	-0.019030479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79808	-1.68661	-0.88853
y	-13.13318	13.57865	0.44547
z	3.35141	-2.34905	1.00235
μ [Debye]			3.58802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88486348	Eh
Final Single Point Energy	-1544.90389396
CPCM Dielectric	-0.02388775	Eh
Nuclear Repulsion	1893.43269228	Eh
Dispersion correction	-0.019030479	Eh

Report data

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