Diazinon_CONF28_gas

Title:	Diazinon_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385243
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_CONF28_gas
S	-1.443123	-1.877887	0.803009
P	-1.505745	0.030186	0.699125
O	-0.184652	0.842459	1.234122
O	-1.762410	0.723174	-0.704484
O	-2.581024	0.765674	1.612404
N	1.180023	0.016138	-0.409218
N	3.495297	0.428061	-0.346257
C	2.624043	-0.907822	-2.150135
C	2.413462	-0.106402	-0.890038
C	3.151957	0.004480	-3.260255
C	1.384562	-1.666455	-2.599061
C	1.039977	0.708938	0.697044
C	3.345248	1.143395	0.766008
C	2.101865	1.316631	1.349587
C	4.579640	1.749447	1.351438
C	-2.080721	-0.014648	-1.889052
C	-3.186376	0.162241	2.761179
C	-3.563680	-0.287634	-1.990628
C	-4.545960	-0.398748	2.415934
H	3.413881	-1.629145	-1.915562
H	2.408366	0.756263	-3.531519
H	3.377205	-0.576642	-4.155155
H	4.060343	0.518467	-2.951196
H	0.607918	-0.980901	-2.938486
H	0.959531	-2.273164	-1.800222
H	1.633745	-2.323879	-3.432766
H	1.961215	1.883856	2.258110
H	5.358390	0.994317	1.455110
H	4.969263	2.521271	0.685779
H	4.393317	2.199569	2.324996
H	-1.737407	0.610047	-2.713305
H	-1.510320	-0.944367	-1.910242
H	-2.543465	-0.620587	3.169197
H	-3.264697	0.955465	3.504751
H	-4.143797	0.632957	-1.936218
H	-3.783050	-0.769653	-2.943906
H	-3.896022	-0.957607	-1.197535
H	-4.457525	-1.218535	1.703600
H	-5.024833	-0.786043	3.315647
H	-5.195381	0.366515	1.991653

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	1.911925
P2	O3	1.640517
P2	O4	1.586262
P2	O5	1.590989
O3	C12	1.343874
O4	C16	1.431400
O5	C17	1.431875
N6	C9	1.329502
N6	C12	1.312783
N7	C9	1.323524
N7	C13	1.330921
C8	H20	1.095069
C8	C9	1.508132
C8	C10	1.530802
C8	C11	1.520977
C10	H23	1.088515
C10	H22	1.090544
C10	H21	1.091645
C11	H25	1.089445
C11	H26	1.090579
C11	H24	1.090124
C12	C14	1.386618
C13	C14	1.384405
C13	C15	1.494574
C14	H27	1.080250
C15	H28	1.089688
C15	H30	1.088642
C15	H29	1.091155
C16	H31	1.089725
C16	C18	1.511293
C16	H32	1.090955
C17	H34	1.090063
C17	H33	1.092077
C17	C19	1.510752
C18	H36	1.090507
C18	H37	1.090097
C18	H35	1.089488
C19	H38	1.089629
C19	H39	1.090321
C19	H40	1.089674

Total SCF energy

	Value	Units
Total Energy	-1544.87640783	Eh
Nuclear Repulsion	1894.37163383	Eh
Electronic Energy	-3439.24804167	Eh
One Electron Energy	-5886.09388093	Eh
Two Electron Energy	2446.84583926	Eh
Potential Energy	-3084.77105596	Eh
Kinetic Energy	1539.89464813	Eh
Virial Ratio	2.00323513
Dispersion correction	-0.019143622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01304	-0.25423	-0.24119
y	-1.66505	2.25440	0.58934
z	-12.11311	12.29482	0.18172
μ [Debye]			1.68319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87640783	Eh
Final Single Point Energy	-1544.89555145
Nuclear Repulsion	1894.37163383	Eh
Dispersion correction	-0.019143622	Eh

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