Diazinon_CONF23_water

Title:	Diazinon_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385174
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_CONF23_water
S	-1.629732	-0.076212	-1.879100
P	-1.535814	0.325143	-0.007628
O	-0.272024	1.244749	0.473362
O	-2.711039	1.211096	0.591920
O	-1.467950	-0.864103	1.039631
N	1.312810	-0.334061	-0.039235
N	3.596720	0.224098	-0.041238
C	2.958922	-2.038750	-0.600943
C	2.594526	-0.631717	-0.208240
C	1.766862	-2.879070	-1.029749
C	3.716094	-2.715632	0.542427
C	1.027932	0.903149	0.302751
C	3.300848	1.469642	0.325272
C	1.985210	1.874911	0.507623
C	4.423385	2.428527	0.539785
C	-3.377830	2.242420	-0.169835
C	-2.006001	-2.173332	0.754406
C	-4.706350	1.745201	-0.676673
C	-3.513216	-2.191379	0.802562
H	3.646092	-1.953839	-1.446954
H	1.084189	-3.066807	-0.201211
H	2.114655	-3.846396	-1.392347
H	1.198687	-2.410525	-1.831822
H	4.011069	-3.723579	0.251214
H	3.090725	-2.796591	1.431987
H	4.618747	-2.169890	0.811653
H	1.729896	2.886333	0.790935
H	4.473809	2.722623	1.589316
H	5.377553	1.988290	0.261583
H	4.274156	3.340203	-0.038624
H	-3.502984	3.078205	0.515968
H	-2.745902	2.580609	-0.992442
H	-1.636195	-2.511905	-0.214939
H	-1.580705	-2.818738	1.520140
H	-5.223611	2.560528	-1.182659
H	-4.581682	0.932223	-1.390749
H	-5.341404	1.401486	0.139437
H	-3.955994	-1.595635	0.003404
H	-3.858210	-3.217661	0.675802
H	-3.888219	-1.827635	1.758815

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	1.916328
P2	O5	1.586084
P2	O4	1.589190
P2	O3	1.635296
O3	C12	1.354874
O4	C16	1.445168
O5	C17	1.443930
N6	C9	1.326634
N6	C12	1.314838
N7	C9	1.328421
N7	C13	1.331634
C8	C9	1.505570
C8	C11	1.529305
C8	H20	1.093228
C8	C10	1.520204
C10	H21	1.089845
C10	H22	1.090026
C10	H23	1.088889
C11	H24	1.089850
C11	H25	1.090393
C11	H26	1.088623
C12	C14	1.379375
C13	C15	1.491833
C13	C14	1.388668
C14	H27	1.080937
C15	H28	1.091123
C15	H30	1.089945
C15	H29	1.087033
C16	H31	1.088359
C16	H32	1.091049
C16	C18	1.506346
C17	H34	1.088014
C17	C19	1.508092
C17	H33	1.091338
C18	H36	1.089211
C18	H35	1.090110
C18	H37	1.089711
C19	H40	1.089659
C19	H38	1.090696
C19	H39	1.090112

Solvation input


CPCM Dielectric	-0.02301330Eh
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	-1544.88458802	Eh
Nuclear Repulsion	1889.63063138	Eh
Electronic Energy	-3434.51521941	Eh
One Electron Energy	-5877.76739071	Eh
Two Electron Energy	2443.25217131	Eh
Potential Energy	-3084.76036076	Eh
Kinetic Energy	1539.87577273	Eh
Virial Ratio	2.00325274
Dispersion correction	-0.019024795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02719	-1.49790	-0.47072
y	-9.90765	10.60181	0.69416
z	1.93771	-1.11257	0.82514
μ [Debye]			2.99058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88458802	Eh
Final Single Point Energy	-1544.90361282
CPCM Dielectric	-0.0230133	Eh
Nuclear Repulsion	1889.63063138	Eh
Dispersion correction	-0.019024795	Eh

Report data

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