Azinphos-ethyl_CONF329_water

Title:	Azinphos-ethyl_CONF329_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387417
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_CONF329_water
S	1.337374	1.993109	-1.008518
S	3.370198	-0.476717	-1.796251
P	1.955047	0.047077	-0.604578
O	0.564617	-0.732106	-0.706129
O	2.268331	-0.064765	0.960601
O	-0.544446	0.384273	2.175036
N	-1.043088	1.544508	0.280613
N	-1.781926	1.783095	-0.818203
N	-2.776512	1.086739	-1.088099
C	0.150762	2.352115	0.337820
C	-2.408784	-0.287565	0.875355
C	-1.259240	0.532131	1.200704
C	-3.129289	0.024672	-0.276187
C	-2.770407	-1.385344	1.655169
C	-4.228546	-0.750411	-0.648514
C	0.471267	-2.143063	-0.393561
C	3.590336	0.124418	1.506544
C	-3.851816	-2.153158	1.276963
C	-4.581176	-1.833593	0.127240
C	-0.605419	-2.751338	-1.252222
C	4.046888	1.560917	1.449427
H	-0.109390	3.400643	0.202246
H	0.625624	2.243757	1.306879
H	-2.206193	-1.633127	2.543745
H	-4.782609	-0.495648	-1.541959
H	1.430604	-2.632205	-0.578122
H	0.238004	-2.241023	0.667283
H	3.511839	-0.218975	2.536192
H	4.289136	-0.531195	0.984188
H	-4.139565	-3.008066	1.873356
H	-5.428414	-2.443482	-0.155401
H	-1.573035	-2.276600	-1.087336
H	-0.357881	-2.681306	-2.311294
H	-0.705974	-3.806900	-0.999986
H	3.334079	2.230323	1.931278
H	4.996259	1.646327	1.978612
H	4.209879	1.900649	0.426742

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	1.830180
S1	P3	2.081280
S2	P3	1.922784
P3	O4	1.597102
P3	O5	1.600138
O4	C16	1.448176
O5	C17	1.442755
O6	C12	1.217422
N7	C12	1.384990
N7	N8	1.345437
N7	C10	1.442491
N8	N9	1.243767
N9	C13	1.382620
C10	H23	1.084579
C10	H22	1.088793
C11	C12	1.448863
C11	C13	1.393796
C11	C14	1.394274
C13	C15	1.395617
C14	H24	1.081342
C14	C18	1.379139
C15	H25	1.081727
C15	C19	1.378196
C16	H27	1.090595
C16	H26	1.092543
C16	C20	1.505507
C17	C21	1.508387
C17	H28	1.088235
C17	H29	1.091332
C18	C19	1.398553
C18	H30	1.081366
C19	H31	1.081509
C20	H33	1.089868
C20	H34	1.089929
C20	H32	1.090341
C21	H36	1.090246
C21	H35	1.090129
C21	H37	1.089894

Solvation input


CPCM Dielectric	-0.03637375Eh
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	-1994.76318670	Eh
Nuclear Repulsion	2338.30600277	Eh
Electronic Energy	-4333.06918947	Eh
One Electron Energy	-7393.66406779	Eh
Two Electron Energy	3060.59487833	Eh
Potential Energy	-3983.84428486	Eh
Kinetic Energy	1989.08109816	Eh
Virial Ratio	2.00285664
Dispersion correction	-0.023053706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33099	-3.01266	-1.68168
y	-10.53805	9.33260	-1.20545
z	8.53032	-6.62012	1.91021
μ [Debye]			7.15778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7631867	Eh
Final Single Point Energy	-1994.7862404
CPCM Dielectric	-0.03637375	Eh
Nuclear Repulsion	2338.30600277	Eh
Dispersion correction	-0.023053706	Eh

Report data

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