Diazinon_CONF9_gas

Title:	Diazinon_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385230
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_CONF9_gas
S	-1.508010	-2.138073	0.134158
P	-1.777411	-0.281266	0.498722
O	-0.547109	0.477589	1.295062
O	-2.114541	0.699373	-0.699762
O	-2.939933	0.103578	1.512411
N	0.862438	0.284277	-0.485486
N	3.165825	0.691015	-0.251411
C	2.274953	-0.036345	-2.404494
C	2.107722	0.350917	-0.959027
C	2.051886	-1.545902	-2.543194
C	3.614690	0.385974	-2.985972
C	0.689755	0.557156	0.783061
C	2.983327	0.987310	1.039484
C	1.732565	0.930056	1.623329
C	4.201179	1.359366	1.821511
C	-1.936157	0.350624	-2.080039
C	-3.448999	-0.817805	2.482776
C	-1.552670	1.594304	-2.843302
C	-2.506133	-1.019457	3.647460
H	1.472669	0.467339	-2.954847
H	1.090431	-1.850549	-2.129563
H	2.833460	-2.101444	-2.022141
H	2.080101	-1.839161	-3.593150
H	3.774224	1.460202	-2.898290
H	3.660242	0.124099	-4.043668
H	4.441433	-0.109091	-2.478514
H	1.567358	1.156007	2.666758
H	4.854156	0.492543	1.928826
H	4.770053	2.124235	1.294947
H	3.953581	1.725579	2.815781
H	-1.168538	-0.416810	-2.179272
H	-2.876942	-0.064245	-2.447130
H	-4.389028	-0.378370	2.814266
H	-3.672596	-1.771739	1.999856
H	-1.446916	1.352501	-3.901204
H	-2.308622	2.373633	-2.752307
H	-0.601890	1.990213	-2.488240
H	-1.591186	-1.523208	3.336811
H	-2.242633	-0.072311	4.116501
H	-2.988511	-1.646471	4.397873

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	1.911339
P2	O3	1.650352
P2	O4	1.584826
P2	O5	1.589694
O3	C12	1.341010
O4	C16	1.434786
O5	C17	1.431678
N6	C9	1.333947
N6	C12	1.309005
N7	C13	1.336976
N7	C9	1.317562
C8	H20	1.095557
C8	C9	1.505760
C8	C11	1.520317
C8	C10	1.532240
C10	H23	1.090507
C10	H21	1.090090
C10	H22	1.091321
C11	H26	1.089085
C11	H25	1.090584
C11	H24	1.089543
C12	C14	1.390165
C13	C14	1.381506
C13	C15	1.494375
C14	H27	1.080320
C15	H28	1.090540
C15	H30	1.088113
C15	H29	1.088996
C16	H32	1.091764
C16	C18	1.508765
C16	H31	1.089973
C17	H33	1.089332
C17	H34	1.092336
C17	C19	1.512002
C18	H35	1.090325
C18	H36	1.089540
C18	H37	1.089401
C19	H39	1.089274
C19	H40	1.090392
C19	H38	1.089677

Total SCF energy

	Value	Units
Total Energy	-1544.87805199	Eh
Nuclear Repulsion	1908.44474365	Eh
Electronic Energy	-3453.32279564	Eh
One Electron Energy	-5914.12439484	Eh
Two Electron Energy	2460.80159920	Eh
Potential Energy	-3084.77764079	Eh
Kinetic Energy	1539.89958880	Eh
Virial Ratio	2.00323298
Dispersion correction	-0.019710842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25210	-12.17703	0.07507
y	2.01152	-1.48368	0.52784
z	-8.75389	9.16512	0.41122
μ [Debye]			1.71142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87805199	Eh
Final Single Point Energy	-1544.89776283
Nuclear Repulsion	1908.44474365	Eh
Dispersion correction	-0.019710842	Eh

Report data

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