Diazinon_CONF48_gas

Title:	Diazinon_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385237
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_CONF48_gas
S	-1.528427	0.385343	-2.110930
P	-1.576665	0.766146	-0.239514
O	-0.269945	1.510265	0.412120
O	-2.606249	1.870570	0.265635
O	-1.861488	-0.448423	0.748791
N	1.151036	-0.243909	0.030303
N	3.479575	0.046006	0.230240
C	2.617060	-2.115558	-0.436027
C	2.410732	-0.680382	-0.033947
C	1.966653	-2.403544	-1.787339
C	2.096248	-3.055700	0.650366
C	0.975517	1.012211	0.356967
C	3.293528	1.322137	0.581301
C	2.027990	1.870699	0.654640
C	4.521697	2.120229	0.877877
C	-3.793379	2.187816	-0.465607
C	-1.795741	-1.820811	0.346051
C	-4.848154	1.109671	-0.358350
C	-1.795425	-2.665572	1.596205
H	3.696351	-2.255032	-0.523946
H	0.891175	-2.228346	-1.759605
H	2.136525	-3.441505	-2.076539
H	2.380438	-1.769404	-2.571642
H	2.570663	-2.857641	1.612102
H	2.302962	-4.093465	0.386164
H	1.018790	-2.952041	0.778982
H	1.856784	2.903740	0.920158
H	5.079682	1.660259	1.693606
H	5.180215	2.132955	0.009428
H	4.287878	3.146943	1.152098
H	-4.146809	3.121636	-0.029528
H	-3.541224	2.376572	-1.511836
H	-2.657533	-2.049645	-0.285088
H	-0.895618	-1.992474	-0.244324
H	-5.768596	1.453703	-0.831254
H	-4.538198	0.197545	-0.869203
H	-5.070199	0.871829	0.681498
H	-0.924316	-2.450829	2.214530
H	-2.690535	-2.496828	2.194158
H	-1.766019	-3.720736	1.324428

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	1.910376
P2	O4	1.592159
P2	O3	1.638858
P2	O5	1.591555
O3	C12	1.342488
O4	C16	1.429908
O5	C17	1.431772
N6	C12	1.309715
N6	C9	1.334717
N7	C9	1.319037
N7	C13	1.336551
C8	C9	1.504649
C8	C11	1.528189
C8	H20	1.091811
C8	C10	1.527092
C10	H23	1.090176
C10	H22	1.090805
C10	H21	1.090008
C11	H25	1.090637
C11	H26	1.090047
C11	H24	1.090520
C12	C14	1.390435
C13	C14	1.381262
C13	C15	1.494425
C14	H27	1.080271
C15	H28	1.090107
C15	H30	1.088122
C15	H29	1.089959
C16	H32	1.092614
C16	C18	1.512102
C16	H31	1.089540
C17	H34	1.090061
C17	H33	1.092422
C17	C19	1.508810
C18	H35	1.090509
C18	H37	1.089567
C18	H36	1.090421
C19	H40	1.089999
C19	H39	1.089607
C19	H38	1.089620

Total SCF energy

	Value	Units
Total Energy	-1544.87794072	Eh
Nuclear Repulsion	1906.31881868	Eh
Electronic Energy	-3451.19675940	Eh
One Electron Energy	-5909.80842754	Eh
Two Electron Energy	2458.61166814	Eh
Potential Energy	-3084.76941034	Eh
Kinetic Energy	1539.89146963	Eh
Virial Ratio	2.00323820
Dispersion correction	-0.019942041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91045	-2.17666	-0.26621
y	-15.94909	15.98084	0.03175
z	3.81630	-3.18637	0.62993
μ [Debye]			1.74014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87794072	Eh
Final Single Point Energy	-1544.89788276
Nuclear Repulsion	1906.31881868	Eh
Dispersion correction	-0.019942041	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License