Azinphos-ethyl_CONF444_water

Title:	Azinphos-ethyl_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387396
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_CONF444_water
S	1.524229	1.554739	-1.487736
S	3.602129	0.765740	0.915134
P	1.997412	0.201736	0.019180
O	1.996829	-1.262444	-0.623060
O	0.650907	0.160037	0.878232
O	-1.004500	-1.571601	-1.358340
N	-1.073527	0.699657	-1.490331
N	-1.556230	1.906864	-1.141365
N	-2.464263	2.016381	-0.298651
C	0.094462	0.787084	-2.331389
C	-2.540699	-0.388366	0.005359
C	-1.490338	-0.519741	-0.983992
C	-2.981675	0.895027	0.323453
C	-3.067822	-1.496898	0.666267
C	-3.960091	1.079424	1.301205
C	3.140576	-1.783898	-1.334812
C	0.497459	-0.801446	1.954113
C	-4.030327	-1.307943	1.635877
C	-4.475124	-0.020411	1.952616
C	3.807106	-2.862259	-0.521020
C	-0.382137	-0.200113	3.017583
H	0.352360	-0.194044	-2.716002
H	-0.108094	1.442331	-3.177475
H	-2.720495	-2.491806	0.423998
H	-4.294126	2.080561	1.538732
H	2.756057	-2.174393	-2.276164
H	3.843985	-0.982356	-1.570426
H	0.054979	-1.707053	1.537089
H	1.475169	-1.059962	2.368071
H	-4.444070	-2.160439	2.156735
H	-5.229334	0.112644	2.716184
H	4.625788	-3.293020	-1.098116
H	4.220582	-2.464103	0.405726
H	3.111007	-3.665228	-0.277492
H	-0.538235	-0.937394	3.805406
H	0.078754	0.679358	3.467462
H	-1.360612	0.079098	2.625972

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	2.079739
S1	C10	1.829010
S2	P3	1.922486
P3	O5	1.597744
P3	O4	1.598842
O4	C16	1.444528
O5	C17	1.451040
O6	C12	1.217614
N7	N8	1.346153
N7	C12	1.384573
N7	C10	1.441950
N8	N9	1.243658
N9	C13	1.382810
C10	H23	1.089146
C10	H22	1.084920
C11	C14	1.394095
C11	C12	1.448908
C11	C13	1.393823
C13	C15	1.395457
C14	C18	1.379226
C14	H24	1.081283
C15	C19	1.378126
C15	H25	1.081792
C16	H27	1.092139
C16	C20	1.506447
C16	H26	1.089259
C17	H29	1.092753
C17	H28	1.090789
C17	C21	1.505410
C18	C19	1.398537
C18	H30	1.081307
C19	H31	1.081468
C20	H34	1.090238
C20	H33	1.090114
C20	H32	1.090337
C21	H35	1.090236
C21	H37	1.090290
C21	H36	1.090083

Solvation input


CPCM Dielectric	-0.03654274Eh
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	-1994.76353042	Eh
Nuclear Repulsion	2333.59731910	Eh
Electronic Energy	-4328.36084951	Eh
One Electron Energy	-7384.19074687	Eh
Two Electron Energy	3055.82989736	Eh
Potential Energy	-3983.83525189	Eh
Kinetic Energy	1989.07172148	Eh
Virial Ratio	2.00286154
Dispersion correction	-0.022836572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15075	-1.88889	-2.03964
y	-16.21768	14.28297	-1.93471
z	9.20772	-8.88509	0.32263
μ [Debye]			7.19258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76353042	Eh
Final Single Point Energy	-1994.78636699
CPCM Dielectric	-0.03654274	Eh
Nuclear Repulsion	2333.5973191	Eh
Dispersion correction	-0.022836572	Eh

Report data

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