Azinphos-ethyl_CONF265_gas

Title:	Azinphos-ethyl_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF265_gas
S	1.021765	1.643403	0.428590
S	2.876926	-0.250874	-1.725680
P	2.336530	0.049636	0.096061
O	1.646918	-1.160481	0.867254
O	3.498173	0.458389	1.123674
O	-2.448520	2.415598	-0.036067
N	-1.197762	0.679232	-0.803439
N	-0.961108	-0.626043	-1.021809
N	-1.836370	-1.480314	-0.797100
C	-0.050503	1.519115	-1.033746
C	-3.382047	0.230146	-0.027139
C	-2.354241	1.231907	-0.260692
C	-3.072317	-1.099371	-0.305981
C	-4.637208	0.571669	0.472900
C	-4.022073	-2.099135	-0.084482
C	2.132095	-2.506313	0.696997
C	4.515380	1.395310	0.740142
C	-5.570691	-0.419877	0.684993
C	-5.261417	-1.755045	0.406479
C	1.252322	-3.279580	-0.254980
C	5.791275	0.681693	0.358898
H	0.525666	1.121885	-1.868984
H	-0.382994	2.527673	-1.261095
H	-4.860316	1.607874	0.686841
H	-3.760550	-3.124881	-0.305548
H	3.167238	-2.501427	0.345255
H	2.125414	-2.945269	1.694977
H	4.168519	2.026250	-0.082887
H	4.667133	2.040037	1.606060
H	-6.548694	-0.166178	1.070529
H	-6.002931	-2.523204	0.580121
H	1.290655	-2.852868	-1.255645
H	1.598706	-4.312519	-0.309218
H	0.214207	-3.284134	0.072521
H	5.645208	0.067763	-0.528395
H	6.569243	1.413634	0.139300
H	6.146919	0.047651	1.170655

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	P3	2.092672
S1	C10	1.817590
S2	P3	1.923818
P3	O5	1.603896
P3	O4	1.592070
O4	C16	1.440711
O5	C17	1.435140
O6	C12	1.208499
N7	C12	1.391929
N7	C10	1.440364
N7	N8	1.344408
N8	N9	1.243526
N9	C13	1.383431
C10	H22	1.089672
C10	H23	1.086014
C11	C14	1.393595
C11	C12	1.454117
C11	C13	1.393306
C13	C15	1.396648
C14	H24	1.081327
C14	C18	1.378237
C15	C19	1.376740
C15	H25	1.081397
C16	H26	1.093283
C16	H27	1.090271
C16	C20	1.509372
C17	H29	1.090191
C17	C21	1.510796
C17	H28	1.093515
C18	H30	1.081430
C18	C19	1.398533
C19	H31	1.081694
C20	H33	1.090819
C20	H32	1.088523
C20	H34	1.088559
C21	H36	1.090502
C21	H35	1.088823
C21	H37	1.089698

Total SCF energy

	Value	Units
Total Energy	-1994.74559100	Eh
Nuclear Repulsion	2238.78625434	Eh
Electronic Energy	-4233.53184534	Eh
One Electron Energy	-7194.14068774	Eh
Two Electron Energy	2960.60884239	Eh
Potential Energy	-3983.89404979	Eh
Kinetic Energy	1989.14845878	Eh
Virial Ratio	2.00281383
Dispersion correction	-0.018648643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.53391	-11.19400	-0.66009
y	-9.28252	8.64676	-0.63576
z	2.65722	-2.15380	0.50342
μ [Debye]			2.65777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.745591	Eh
Final Single Point Energy	-1994.76423964
Nuclear Repulsion	2238.78625434	Eh
Dispersion correction	-0.018648643	Eh

Report data

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