Diazinon_CONF59_gas

Title:	Diazinon_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385234
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_CONF59_gas
S	-1.141348	-2.250176	0.817627
P	-1.516578	-0.387709	0.757761
O	-0.330307	0.640600	1.266278
O	-1.957510	0.258059	-0.633361
O	-2.646250	0.077271	1.770737
N	1.107344	0.076012	-0.419133
N	3.371358	0.715004	-0.326826
C	2.587140	-0.600962	-2.206754
C	2.349594	0.110660	-0.903107
C	1.809167	0.073371	-3.335891
C	2.224626	-2.079927	-2.084021
C	0.900053	0.672641	0.727358
C	3.150118	1.337446	0.834419
C	1.899863	1.342750	1.422497
C	4.324836	2.007913	1.469247
C	-1.949290	-0.460499	-1.872224
C	-3.074719	1.436432	1.929476
C	-3.268515	-1.156992	-2.109975
C	-4.545019	1.434642	2.273410
H	3.654736	-0.511615	-2.417277
H	0.735108	0.017629	-3.159267
H	2.019686	-0.417205	-4.287041
H	2.079800	1.124813	-3.438009
H	2.828218	-2.576164	-1.323768
H	2.396802	-2.592895	-3.031129
H	1.177664	-2.210496	-1.809272
H	1.706318	1.827048	2.368608
H	5.086753	1.268912	1.718529
H	4.779898	2.710806	0.772093
H	4.052054	2.541651	2.377332
H	-1.754092	0.289791	-2.638474
H	-1.123467	-1.172990	-1.882090
H	-2.486443	1.889916	2.729595
H	-2.900921	2.013565	1.018720
H	-3.261132	-1.631166	-3.092008
H	-3.440578	-1.933579	-1.365290
H	-4.101474	-0.454555	-2.083097
H	-4.740616	0.858130	3.176893
H	-4.882943	2.456670	2.445932
H	-5.138760	1.014250	1.462342

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	1.900833
P2	O4	1.595825
P2	O5	1.586974
P2	O3	1.650227
O3	C12	1.343595
O4	C16	1.432192
O5	C17	1.433912
N6	C12	1.308960
N6	C9	1.333648
N7	C9	1.319596
N7	C13	1.335991
C8	C9	1.504104
C8	C11	1.527684
C8	H20	1.091817
C8	C10	1.528044
C10	H22	1.090720
C10	H23	1.090505
C10	H21	1.089911
C11	H24	1.090211
C11	H26	1.090259
C11	H25	1.090777
C12	C14	1.389922
C13	C14	1.381666
C13	C15	1.494154
C14	H27	1.080338
C15	H28	1.090313
C15	H30	1.088074
C15	H29	1.089570
C16	H32	1.090745
C16	C18	1.510623
C16	H31	1.090035
C17	C19	1.509992
C17	H33	1.091745
C17	H34	1.092138
C18	H35	1.090543
C18	H37	1.089936
C18	H36	1.089609
C19	H39	1.090182
C19	H38	1.089452
C19	H40	1.089536

Total SCF energy

	Value	Units
Total Energy	-1544.87673525	Eh
Nuclear Repulsion	1899.09426868	Eh
Electronic Energy	-3443.97100393	Eh
One Electron Energy	-5895.36420385	Eh
Two Electron Energy	2451.39319992	Eh
Potential Energy	-3084.76048400	Eh
Kinetic Energy	1539.88374876	Eh
Virial Ratio	2.00324244
Dispersion correction	-0.019454822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15055	-0.10545	-0.25601
y	4.87753	-3.43230	1.44523
z	-13.52090	13.32188	-0.19902
μ [Debye]			3.76480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.87673525	Eh
Final Single Point Energy	-1544.89619007
Nuclear Repulsion	1899.09426868	Eh
Dispersion correction	-0.019454822	Eh

Report data

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