Diazinon_CONF144_water

Title:	Diazinon_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385183
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_CONF144_water
S	-3.273538	1.071186	-1.317832
P	-1.719299	0.263897	-0.541655
O	-0.386996	1.111120	-0.952731
O	-1.722633	0.122100	1.042847
O	-1.315637	-1.186132	-1.041160
N	1.115280	-0.160809	0.239308
N	3.408305	0.361327	0.226806
C	2.608886	-1.548472	1.515535
C	2.374778	-0.375847	0.604920
C	2.193599	-2.850385	0.831896
C	1.861439	-1.361347	2.833958
C	0.886540	0.857068	-0.550833
C	3.166911	1.399800	-0.580438
C	1.882935	1.700246	-1.007909
C	4.325911	2.227088	-1.026514
C	-2.322407	1.106829	1.911923
C	-2.200838	-2.317036	-0.874675
C	-1.557754	2.407241	1.930299
C	-1.752787	-3.404631	-1.813820
H	3.679780	-1.588215	1.722595
H	1.125930	-2.857682	0.604713
H	2.401358	-3.700108	1.482889
H	2.736650	-3.007894	-0.101139
H	2.153054	-0.436712	3.333673
H	2.080181	-2.187161	3.511737
H	0.782145	-1.335177	2.677628
H	1.677192	2.536958	-1.660849
H	4.478498	2.120534	-2.101598
H	4.145731	3.284899	-0.834096
H	5.241446	1.930835	-0.520124
H	-3.360324	1.264391	1.613808
H	-2.320049	0.640001	2.894542
H	-2.153926	-2.649121	0.163142
H	-3.227592	-2.013736	-1.091744
H	-1.617193	2.935542	0.978284
H	-1.992348	3.057238	2.690147
H	-0.509022	2.254252	2.184008
H	-1.821730	-3.088260	-2.854245
H	-0.729021	-3.717432	-1.606455
H	-2.398176	-4.273097	-1.682943

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	1.915679
P2	O3	1.631503
P2	O5	1.585885
P2	O4	1.590838
O3	C12	1.359396
O4	C16	1.443854
O5	C17	1.445767
N6	C12	1.308709
N6	C9	1.329003
N7	C9	1.324603
N7	C13	1.337288
C8	C9	1.503022
C8	H20	1.091452
C8	C11	1.527066
C8	C10	1.528006
C10	H22	1.090406
C10	H21	1.091596
C10	H23	1.090994
C11	H24	1.090736
C11	H25	1.090505
C11	H26	1.090871
C12	C14	1.382993
C13	C15	1.492203
C13	C14	1.386216
C14	H27	1.081086
C15	H29	1.090162
C15	H28	1.091074
C15	H30	1.087383
C16	C18	1.508676
C16	H32	1.087876
C16	H31	1.091316
C17	H33	1.090663
C17	H34	1.092398
C17	C19	1.505193
C18	H37	1.089776
C18	H36	1.090292
C18	H35	1.090398
C19	H38	1.089646
C19	H39	1.090386
C19	H40	1.089903

Solvation input


CPCM Dielectric	-0.02514455Eh
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	-1544.88566122	Eh
Nuclear Repulsion	1907.92658208	Eh
Electronic Energy	-3452.81224330	Eh
One Electron Energy	-5913.88389383	Eh
Two Electron Energy	2461.07165053	Eh
Potential Energy	-3084.72661711	Eh
Kinetic Energy	1539.84095589	Eh
Virial Ratio	2.00327612
Dispersion correction	-0.019446259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42649	-10.76333	0.66316
y	-10.99626	10.77235	-0.22391
z	11.88318	-10.87545	1.00773
μ [Debye]			3.11868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88566122	Eh
Final Single Point Energy	-1544.90510748
CPCM Dielectric	-0.02514455	Eh
Nuclear Repulsion	1907.92658208	Eh
Dispersion correction	-0.019446259	Eh

Report data

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