Azinphos-ethyl_CONF418_water

Title:	Azinphos-ethyl_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387402
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_CONF418_water
S	1.440923	0.585109	-1.590404
S	2.553346	1.899114	1.379300
P	2.280191	0.321812	0.317048
O	3.581455	-0.456290	-0.191259
O	1.367407	-0.737652	1.091301
O	-1.710975	0.427503	-2.679909
N	-1.061595	1.212928	-0.657146
N	-1.164425	1.324878	0.680111
N	-2.124800	0.820931	1.290502
C	0.135960	1.796154	-1.206873
C	-3.055999	-0.045695	-0.776329
C	-1.926565	0.520358	-1.485119
C	-3.103972	0.124940	0.607483
C	-4.059451	-0.758277	-1.432244
C	-4.156475	-0.420134	1.345140
C	4.780983	-0.555244	0.609542
C	1.161476	-2.094636	0.625597
C	-5.098718	-1.289077	-0.697982
C	-5.144870	-1.121336	0.690158
C	4.607884	-1.438567	1.819535
C	-0.264383	-2.310688	0.188948
H	-0.087901	2.300077	-2.144456
H	0.514763	2.535672	-0.504177
H	-4.020832	-0.891441	-2.504689
H	-4.180735	-0.284828	2.418041
H	5.526699	-0.965104	-0.068626
H	5.099588	0.448527	0.895778
H	1.851342	-2.338858	-0.183200
H	1.411938	-2.734722	1.470696
H	-5.883318	-1.841194	-1.196714
H	-5.964265	-1.546866	1.253380
H	3.921422	-1.010095	2.550224
H	4.254790	-2.432519	1.544943
H	5.575584	-1.552676	2.308773
H	-0.405241	-3.371092	-0.023036
H	-0.975835	-2.030869	0.965351
H	-0.495438	-1.764442	-0.724264

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	1.821168
S1	P3	2.100493
S2	P3	1.921165
P3	O4	1.599096
P3	O5	1.598470
O4	C16	1.445663
O5	C17	1.449377
O6	C12	1.217631
N7	C12	1.383245
N7	N8	1.345869
N7	C10	1.441003
N8	N9	1.244532
N9	C13	1.381918
C10	H23	1.088191
C10	H22	1.087710
C11	C13	1.395118
C11	C12	1.448593
C11	C14	1.394602
C13	C15	1.396068
C14	C18	1.378755
C14	H24	1.081371
C15	H25	1.081671
C15	C19	1.377538
C16	H27	1.091328
C16	H26	1.088113
C16	C20	1.508080
C17	C21	1.506790
C17	H29	1.089327
C17	H28	1.090739
C18	C19	1.399000
C18	H30	1.081279
C19	H31	1.081528
C20	H34	1.090329
C20	H32	1.090287
C20	H33	1.089962
C21	H36	1.089617
C21	H35	1.090520
C21	H37	1.088911

Solvation input


CPCM Dielectric	-0.03758858Eh
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	-1994.76298389	Eh
Nuclear Repulsion	2284.86302043	Eh
Electronic Energy	-4279.62600432	Eh
One Electron Energy	-7286.86794196	Eh
Two Electron Energy	3007.24193765	Eh
Potential Energy	-3983.83630372	Eh
Kinetic Energy	1989.07331982	Eh
Virial Ratio	2.00286046
Dispersion correction	-0.021577289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54919	-4.74410	-1.19491
y	-17.38922	14.90026	-2.48896
z	5.28348	-5.18891	0.09457
μ [Debye]			7.02184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76298389	Eh
Final Single Point Energy	-1994.78456118
CPCM Dielectric	-0.03758858	Eh
Nuclear Repulsion	2284.86302043	Eh
Dispersion correction	-0.021577289	Eh

Report data

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