Azinphos-ethyl_CONF205_water

Title:	Azinphos-ethyl_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387434
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_CONF205_water
S	1.478004	1.145364	1.275576
S	2.103663	1.406014	-2.079608
P	2.028715	0.254469	-0.544466
O	1.032139	-0.972038	-0.768365
O	3.383292	-0.449064	-0.069717
O	-1.413514	0.464670	2.495839
N	-1.107486	1.215155	0.381590
N	-1.377468	1.248570	-0.936940
N	-2.244382	0.503742	-1.428973
C	-0.011196	2.066139	0.776539
C	-2.702771	-0.486661	0.738586
C	-1.717976	0.401941	1.318740
C	-2.927048	-0.397290	-0.635107
C	-3.388408	-1.430323	1.502845
C	-3.850203	-1.243534	-1.251624
C	0.810161	-2.013573	0.210804
C	4.692517	0.092192	-0.347733
C	-4.291558	-2.269136	0.885835
C	-4.523509	-2.173160	-0.490537
C	-0.178376	-2.994501	-0.359547
C	5.004700	1.317529	0.471395
H	0.218740	2.727108	-0.055075
H	-0.284405	2.671911	1.638772
H	-3.208101	-1.504672	2.566441
H	-4.018019	-1.163305	-2.317071
H	1.755575	-2.508226	0.436894
H	0.432774	-1.569638	1.134190
H	5.377576	-0.718993	-0.109895
H	4.773866	0.300607	-1.415102
H	-4.825447	-3.007544	1.467657
H	-5.236428	-2.836596	-0.960614
H	-1.128348	-2.520425	-0.603697
H	0.208996	-3.481316	-1.254439
H	-0.373832	-3.767391	0.383368
H	4.369850	2.162493	0.205589
H	4.905668	1.125989	1.539416
H	6.036987	1.610041	0.279249

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	C10	1.820599
S1	P3	2.099888
S2	P3	1.920504
P3	O4	1.596125
P3	O5	1.598507
O4	C16	1.446666
O5	C17	1.443718
O6	C12	1.217454
N7	N8	1.346302
N7	C12	1.382847
N7	C10	1.442917
N8	N9	1.244349
N9	C13	1.381345
C10	H22	1.086891
C10	H23	1.088599
C11	C12	1.447762
C11	C13	1.394747
C11	C14	1.394521
C13	C15	1.395864
C14	H24	1.081330
C14	C18	1.378401
C15	H25	1.081562
C15	C19	1.377243
C16	C20	1.504900
C16	H26	1.090691
C16	H27	1.091852
C17	H29	1.090565
C17	H28	1.088069
C17	C21	1.506612
C18	H30	1.081111
C18	C19	1.399076
C19	H31	1.081376
C20	H33	1.089898
C20	H34	1.089718
C20	H32	1.089405
C21	H36	1.089570
C21	H35	1.089794
C21	H37	1.090000

Solvation input


CPCM Dielectric	-0.03652150Eh
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	-1994.76256454	Eh
Nuclear Repulsion	2316.72527460	Eh
Electronic Energy	-4311.48783914	Eh
One Electron Energy	-7350.50454501	Eh
Two Electron Energy	3039.01670587	Eh
Potential Energy	-3983.85426887	Eh
Kinetic Energy	1989.09170433	Eh
Virial Ratio	2.00285098
Dispersion correction	-0.022035755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.08550	-6.81697	-0.73147
y	-11.74977	9.86751	-1.88225
z	3.56703	-2.44053	1.12650
μ [Debye]			5.87751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76256454	Eh
Final Single Point Energy	-1994.7846003
CPCM Dielectric	-0.0365215	Eh
Nuclear Repulsion	2316.7252746	Eh
Dispersion correction	-0.022035755	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License