Diazinon_CONF4_gas

Title:	Diazinon_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385239
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_CONF4_gas
S	-1.338932	-1.947042	0.672664
P	-1.527875	-0.046463	0.771442
O	-0.238303	0.797655	1.337175
O	-1.962998	0.716911	-0.555515
O	-2.528641	0.540696	1.859859
N	1.048051	0.302103	-0.479036
N	3.366198	0.691305	-0.457062
C	2.328990	-0.332533	-2.412738
C	2.259633	0.273331	-1.036456
C	2.140350	-1.848056	-2.291900
C	3.609302	0.013935	-3.156287
C	0.962201	0.770413	0.739732
C	3.273174	1.180180	0.783673
C	2.062301	1.243847	1.445682
C	4.545998	1.634554	1.420958
C	-1.830097	0.156342	-1.869737
C	-3.665967	-0.189940	2.325665
C	-3.113755	-0.509365	-2.306751
C	-4.791509	-0.218661	1.317038
H	1.473791	0.065066	-2.969404
H	1.217748	-2.097862	-1.767363
H	2.970881	-2.297625	-1.745167
H	2.105672	-2.307712	-3.280284
H	3.746331	1.091124	-3.246777
H	3.581056	-0.407036	-4.161950
H	4.484860	-0.384993	-2.646183
H	1.969047	1.629113	2.450545
H	5.210567	0.783276	1.573431
H	5.067681	2.332619	0.767207
H	4.375546	2.113716	2.383053
H	-1.580059	0.997210	-2.516564
H	-0.996627	-0.544877	-1.898712
H	-3.364528	-1.204402	2.596921
H	-3.973313	0.325461	3.234874
H	-3.960975	0.173562	-2.247279
H	-3.019742	-0.838284	-3.342290
H	-3.324244	-1.388148	-1.698229
H	-4.528391	-0.808880	0.439686
H	-5.671675	-0.677047	1.768824
H	-5.061633	0.785460	0.992375

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	1.912500
P2	O5	1.590893
P2	O3	1.641824
P2	O4	1.591505
O3	C12	1.341227
O4	C16	1.434949
O5	C17	1.429795
N6	C9	1.333970
N6	C12	1.308465
N7	C9	1.317151
N7	C13	1.336815
C8	C9	1.505335
C8	C10	1.531991
C8	H20	1.095138
C8	C11	1.520560
C10	H21	1.090292
C10	H22	1.091243
C10	H23	1.090591
C11	H26	1.089014
C11	H25	1.090584
C11	H24	1.089634
C12	C14	1.390225
C13	C15	1.494212
C13	C14	1.381493
C14	H27	1.080220
C15	H30	1.088245
C15	H28	1.090676
C15	H29	1.089421
C16	H31	1.089937
C16	C18	1.510604
C16	H32	1.089596
C17	H33	1.092510
C17	C19	1.511621
C17	H34	1.089385
C18	H36	1.090581
C18	H37	1.089433
C18	H35	1.089820
C19	H39	1.090376
C19	H38	1.089650
C19	H40	1.089326

Total SCF energy

	Value	Units
Total Energy	-1544.87763253	Eh
Nuclear Repulsion	1898.99089821	Eh
Electronic Energy	-3443.86853075	Eh
One Electron Energy	-5895.22309358	Eh
Two Electron Energy	2451.35456283	Eh
Potential Energy	-3084.77848644	Eh
Kinetic Energy	1539.90085391	Eh
Virial Ratio	2.00323188
Dispersion correction	-0.019632812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64914	-2.94374	-0.29460
y	-2.75604	3.29737	0.54133
z	-14.95633	14.91383	-0.04250
μ [Debye]			1.57024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87763253	Eh
Final Single Point Energy	-1544.89726535
Nuclear Repulsion	1898.99089821	Eh
Dispersion correction	-0.019632812	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License