Diazinon_CONF16_gas

Title:	Diazinon_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385245
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_CONF16_gas
S	-1.499267	-2.180690	0.401902
P	-1.720190	-0.291409	0.577100
O	-0.477554	0.534824	1.271342
O	-2.036066	0.563662	-0.722971
O	-2.868389	0.220892	1.552393
N	0.976969	0.092702	-0.437972
N	3.256712	0.647270	-0.238071
C	2.482572	-0.468032	-2.246145
C	2.231460	0.131358	-0.889355
C	1.823517	0.375632	-3.336273
C	2.004346	-1.917569	-2.293105
C	0.762142	0.577866	0.759207
C	3.026886	1.161265	0.973873
C	1.765639	1.143977	1.536652
C	4.203164	1.734675	1.694919
C	-2.041669	-0.020688	-2.032039
C	-3.375218	-0.576040	2.627485
C	-2.168944	1.094231	-3.039817
C	-2.424780	-0.642264	3.801142
H	3.563590	-0.443380	-2.396923
H	2.178951	1.406178	-3.315761
H	0.739690	0.390733	-3.221405
H	2.049348	-0.033987	-4.321521
H	0.933971	-1.991250	-2.100483
H	2.513365	-2.528921	-1.547782
H	2.206990	-2.352365	-3.272584
H	1.563300	1.542663	2.520143
H	4.728616	2.443778	1.057025
H	3.913893	2.237003	2.615641
H	4.911076	0.943368	1.943115
H	-1.120922	-0.584627	-2.185347
H	-2.877193	-0.719399	-2.113226
H	-4.311247	-0.096080	2.910920
H	-3.605942	-1.579507	2.262451
H	-1.329270	1.785645	-2.974518
H	-2.180469	0.671942	-4.044849
H	-3.090989	1.657916	-2.901476
H	-1.513447	-1.183051	3.546797
H	-2.154434	0.352891	4.152217
H	-2.903514	-1.173212	4.624446

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	1.910205
P2	O4	1.587800
P2	O3	1.645836
P2	O5	1.591229
O3	C12	1.342006
O4	C16	1.433581
O5	C17	1.431013
N6	C12	1.309493
N6	C9	1.333787
N7	C13	1.336345
N7	C9	1.319651
C8	C10	1.527908
C8	C9	1.504395
C8	H20	1.091761
C8	C11	1.527109
C10	H21	1.090311
C10	H23	1.090642
C10	H22	1.090002
C11	H26	1.090638
C11	H24	1.090062
C11	H25	1.090118
C12	C14	1.389931
C13	C14	1.381218
C13	C15	1.494100
C14	H27	1.080345
C15	H30	1.090370
C15	H29	1.087998
C15	H28	1.088961
C16	C18	1.508264
C16	H32	1.092194
C16	H31	1.090553
C17	C19	1.511684
C17	H33	1.089425
C17	H34	1.092442
C18	H37	1.089516
C18	H35	1.089665
C18	H36	1.090206
C19	H38	1.089803
C19	H40	1.090377
C19	H39	1.089346

Total SCF energy

	Value	Units
Total Energy	-1544.87797186	Eh
Nuclear Repulsion	1910.12608027	Eh
Electronic Energy	-3455.00405213	Eh
One Electron Energy	-5917.45551920	Eh
Two Electron Energy	2462.45146708	Eh
Potential Energy	-3084.77839285	Eh
Kinetic Energy	1539.90042099	Eh
Virial Ratio	2.00323238
Dispersion correction	-0.019777320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.98538	-7.03310	-0.04772
y	2.00972	-1.40825	0.60147
z	-9.75596	10.08286	0.32690
μ [Debye]			1.74424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87797186	Eh
Final Single Point Energy	-1544.89774918
Nuclear Repulsion	1910.12608027	Eh
Dispersion correction	-0.019777320	Eh

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