Diazinon_CONF15_water

Title:	Diazinon_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385181
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_CONF15_water
S	-1.563734	-0.264034	-1.825397
P	-1.489740	0.330428	-0.005316
O	-0.238147	1.308417	0.397876
O	-2.671189	1.270053	0.494987
O	-1.403848	-0.747879	1.156184
N	1.354368	-0.295649	0.018991
N	3.643387	0.235577	0.115090
C	2.980889	-2.027315	-0.449346
C	2.640911	-0.613424	-0.068769
C	3.019880	-2.134078	-1.975946
C	2.019115	-3.048439	0.142932
C	1.065070	0.953277	0.297182
C	3.340333	1.503633	0.400978
C	2.023280	1.927300	0.502557
C	4.461813	2.468012	0.597974
C	-3.453206	2.106558	-0.388107
C	-1.987783	-2.064368	1.042993
C	-4.771512	1.451404	-0.707636
C	-3.487587	-2.038519	1.198011
H	3.985613	-2.227645	-0.071045
H	3.311391	-3.141224	-2.275968
H	3.736014	-1.437785	-2.412846
H	2.039619	-1.927224	-2.408559
H	2.358304	-4.057406	-0.093686
H	1.011450	-2.936226	-0.257669
H	1.959530	-2.967201	1.228809
H	1.767884	2.951926	0.733467
H	4.332612	3.032828	1.521058
H	5.421070	1.957272	0.629571
H	4.486769	3.192142	-0.218042
H	-3.597298	3.042273	0.149665
H	-2.893066	2.327830	-1.297518
H	-1.694166	-2.507538	0.090199
H	-1.522548	-2.639690	1.840516
H	-5.334572	1.224302	0.197418
H	-5.371073	2.132934	-1.311811
H	-4.634202	0.532286	-1.276586
H	-3.855727	-3.064520	1.223358
H	-3.785469	-1.554893	2.127817
H	-3.979939	-1.533155	0.366746

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	1.916130
P2	O4	1.590289
P2	O3	1.638753
P2	O5	1.587201
O3	C12	1.354488
O4	C16	1.446080
O5	C17	1.444623
N6	C12	1.311831
N6	C9	1.328110
N7	C9	1.326486
N7	C13	1.334743
C8	C9	1.503167
C8	H20	1.092114
C8	C11	1.522661
C8	C10	1.530825
C10	H21	1.090566
C10	H23	1.091263
C10	H22	1.090208
C11	H24	1.090436
C11	H26	1.090541
C11	H25	1.090166
C12	C14	1.381690
C13	C14	1.387242
C13	C15	1.492163
C14	H27	1.080928
C15	H29	1.087211
C15	H28	1.089860
C15	H30	1.091270
C16	H31	1.088818
C16	H32	1.090755
C16	C18	1.506405
C17	H33	1.091067
C17	C19	1.508016
C17	H34	1.087880
C18	H37	1.089650
C18	H36	1.090405
C18	H35	1.089832
C19	H39	1.089572
C19	H38	1.090343
C19	H40	1.090323

Solvation input


CPCM Dielectric	-0.02341916Eh
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	-1544.88525069	Eh
Nuclear Repulsion	1892.08900771	Eh
Electronic Energy	-3436.97425840	Eh
One Electron Energy	-5882.71193653	Eh
Two Electron Energy	2445.73767814	Eh
Potential Energy	-3084.73457166	Eh
Kinetic Energy	1539.84932097	Eh
Virial Ratio	2.00327040
Dispersion correction	-0.019185418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57673	-0.08190	-0.65863
y	-9.41222	10.10958	0.69736
z	-0.19207	0.95373	0.76167
μ [Debye]			3.11330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88525069	Eh
Final Single Point Energy	-1544.90443611
CPCM Dielectric	-0.02341916	Eh
Nuclear Repulsion	1892.08900771	Eh
Dispersion correction	-0.019185418	Eh

Report data

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