Azinphos-ethyl_CONF212_water

Title:	Azinphos-ethyl_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387430
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF212_water
S	1.420093	0.740493	-2.159997
S	3.739256	-0.806520	-0.438877
P	2.070163	0.135299	-0.280607
O	0.858884	-0.676190	0.390084
O	2.042899	1.489609	0.556540
O	-1.655613	-0.211662	-2.543222
N	-1.003617	1.265073	-0.954396
N	-1.038895	1.798531	0.282245
N	-1.776497	1.320233	1.162504
C	-0.001576	1.844884	-1.808880
C	-2.572656	-0.395117	-0.357529
C	-1.742235	0.180699	-1.394795
C	-2.549359	0.205090	0.901846
C	-3.342198	-1.537250	-0.578766
C	-3.310900	-0.324186	1.945664
C	0.595524	-2.057295	0.063841
C	2.687909	1.615204	1.847672
C	-4.083385	-2.060399	0.459410
C	-4.069273	-1.452007	1.719567
C	-0.127529	-2.697376	1.220862
C	1.923137	0.938147	2.959588
H	-0.415187	2.084101	-2.787468
H	0.345723	2.762853	-1.345670
H	-3.350831	-2.006729	-1.553342
H	-3.286917	0.153300	2.916107
H	-0.003284	-2.094697	-0.848874
H	1.538530	-2.573909	-0.131616
H	3.706537	1.227888	1.776120
H	2.747541	2.688503	2.015676
H	-4.680897	-2.947517	0.300510
H	-4.657714	-1.872769	2.523684
H	0.486402	-2.694431	2.122233
H	-1.073734	-2.200706	1.439753
H	-0.348005	-3.734480	0.967864
H	2.392051	1.200944	3.908962
H	0.885819	1.272026	2.996111
H	1.940901	-0.148194	2.876342

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	2.078691
S1	C10	1.834150
S2	P3	1.923004
P3	O4	1.604848
P3	O5	1.592393
O4	C16	1.443345
O5	C17	1.448735
O6	C12	1.216690
N7	N8	1.347258
N7	C12	1.383971
N7	C10	1.438892
N8	N9	1.244059
N9	C13	1.381594
C10	H23	1.085287
C10	H22	1.089006
C11	C14	1.394851
C11	C12	1.448131
C11	C13	1.395284
C13	C15	1.396293
C14	C18	1.378714
C14	H24	1.081796
C15	H25	1.081817
C15	C19	1.377763
C16	C20	1.507052
C16	H27	1.092865
C16	H26	1.092254
C17	C21	1.509848
C17	H29	1.088004
C17	H28	1.092125
C18	C19	1.399405
C18	H30	1.081318
C19	H31	1.081623
C20	H32	1.090591
C20	H33	1.090825
C20	H34	1.090047
C21	H35	1.090987
C21	H36	1.090338
C21	H37	1.089671

Solvation input


CPCM Dielectric	-0.03431310Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76251530	Eh
Nuclear Repulsion	2361.15290086	Eh
Electronic Energy	-4355.91541616	Eh
One Electron Energy	-7439.05169772	Eh
Two Electron Energy	3083.13628156	Eh
Potential Energy	-3983.82571435	Eh
Kinetic Energy	1989.06319905	Eh
Virial Ratio	2.00286533
Dispersion correction	-0.023901243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.25027	2.81875	-2.43152
y	-8.22479	7.77330	-0.45149
z	16.81017	-14.87039	1.93978
μ [Debye]			7.98904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7625153	Eh
Final Single Point Energy	-1994.78641654
CPCM Dielectric	-0.0343131	Eh
Nuclear Repulsion	2361.15290086	Eh
Dispersion correction	-0.023901243	Eh

Report data

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