Diazinon_CONF75_water

Title:	Diazinon_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385162
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_CONF75_water
S	-1.394372	-2.398728	0.440803
P	-1.549854	-0.494936	0.544904
O	-0.313325	0.326195	1.233423
O	-1.730794	0.327302	-0.806519
O	-2.721166	-0.055639	1.519884
N	1.193302	-0.162992	-0.425845
N	3.454269	0.439617	-0.198538
C	2.756541	-0.704159	-2.212252
C	2.444757	-0.112736	-0.862570
C	3.180778	0.403237	-3.179201
C	1.613618	-1.520179	-2.797087
C	0.950147	0.368381	0.751305
C	3.196593	0.985762	0.988631
C	1.917161	0.971160	1.527798
C	4.321655	1.614021	1.740638
C	-2.373545	-0.233566	-1.970905
C	-3.140538	1.319499	1.712051
C	-3.867193	-0.351893	-1.798429
C	-2.852659	1.754452	3.125092
H	3.616621	-1.365735	-2.068971
H	4.044385	0.954967	-2.810559
H	2.367624	1.113350	-3.341878
H	3.447521	-0.024806	-4.146029
H	1.292155	-2.320325	-2.130728
H	1.935592	-1.980120	-3.731943
H	0.743892	-0.899987	-3.018279
H	1.695227	1.403872	2.493324
H	4.464403	1.120378	2.702808
H	5.252047	1.558570	1.181203
H	4.103278	2.661757	1.951108
H	-2.125862	0.451187	-2.779611
H	-1.922805	-1.201316	-2.197866
H	-2.656904	1.981554	0.993048
H	-4.209876	1.336181	1.505294
H	-4.307866	-0.672441	-2.742887
H	-4.136409	-1.091380	-1.043530
H	-4.316044	0.604018	-1.527881
H	-1.783171	1.770129	3.333235
H	-3.236315	2.765040	3.268436
H	-3.342606	1.106825	3.851893

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	1.912965
P2	O4	1.592218
P2	O5	1.586045
P2	O3	1.636251
O3	C12	1.352989
O4	C16	1.443432
O5	C17	1.450450
N6	C12	1.314216
N6	C9	1.326422
N7	C13	1.331931
N7	C9	1.328588
C8	C9	1.506198
C8	H20	1.094509
C8	C10	1.530129
C8	C11	1.521247
C10	H23	1.090472
C10	H21	1.089091
C10	H22	1.091762
C11	H25	1.090490
C11	H24	1.089774
C11	H26	1.090865
C12	C14	1.378913
C13	C14	1.388474
C13	C15	1.491975
C14	H27	1.081080
C15	H28	1.090794
C15	H30	1.090751
C15	H29	1.087047
C16	H32	1.091429
C16	C18	1.508222
C16	H31	1.088227
C17	C19	1.506235
C17	H33	1.090497
C17	H34	1.089271
C18	H36	1.090500
C18	H35	1.090387
C18	H37	1.090151
C19	H38	1.089667
C19	H39	1.090425
C19	H40	1.089820

Solvation input


CPCM Dielectric	-0.02680614Eh
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	-1544.88503796	Eh
Nuclear Repulsion	1893.49078036	Eh
Electronic Energy	-3438.37581832	Eh
One Electron Energy	-5885.19651352	Eh
Two Electron Energy	2446.82069520	Eh
Potential Energy	-3084.72785758	Eh
Kinetic Energy	1539.84281962	Eh
Virial Ratio	2.00327450
Dispersion correction	-0.019332646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.56114	-3.07012	-0.50899
y	10.17794	-7.70687	2.47107
z	-10.55386	10.52474	-0.02912
μ [Debye]			6.41324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88503796	Eh
Final Single Point Energy	-1544.9043706
CPCM Dielectric	-0.02680614	Eh
Nuclear Repulsion	1893.49078036	Eh
Dispersion correction	-0.019332646	Eh

Report data

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