Diazinon_CONF8_water

Title:	Diazinon_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385161
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF8_water
S	-1.787782	0.087976	-2.017059
P	-1.594830	0.653828	-0.197077
O	-0.243272	1.511115	0.168270
O	-2.580585	1.785798	0.326422
O	-1.683817	-0.451763	0.940785
N	1.136580	-0.293544	-0.110626
N	3.467526	-0.063459	0.086516
C	2.511715	-2.261894	-0.343339
C	2.374705	-0.780583	-0.123635
C	2.560610	-2.967634	1.013961
C	3.716393	-2.626713	-1.200119
C	1.002023	0.989770	0.134187
C	3.324118	1.242009	0.326600
C	2.071625	1.835476	0.360816
C	4.555677	2.055435	0.543902
C	-3.923083	1.947535	-0.177271
C	-1.572772	-1.873127	0.709575
C	-4.879025	0.935335	0.401895
C	-2.936652	-2.513854	0.718347
H	1.603952	-2.588988	-0.856321
H	3.445687	-2.674012	1.580993
H	2.596755	-4.048896	0.875853
H	1.680592	-2.740736	1.617826
H	4.654737	-2.364851	-0.712001
H	3.688742	-2.126526	-2.169072
H	3.727116	-3.701615	-1.384410
H	1.942290	2.890901	0.555435
H	4.443005	2.718397	1.401343
H	5.425213	1.421133	0.698824
H	4.747786	2.687121	-0.325730
H	-4.204503	2.959030	0.109632
H	-3.909668	1.899378	-1.267718
H	-1.055258	-2.062565	-0.230631
H	-0.948667	-2.254002	1.517671
H	-4.870474	0.953311	1.491654
H	-5.889401	1.176900	0.070822
H	-4.657727	-0.078373	0.066774
H	-2.821642	-3.594867	0.631939
H	-3.473225	-2.308019	1.644860
H	-3.544062	-2.175007	-0.121446

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	P2	1.915660
P2	O4	1.589692
P2	O3	1.641685
P2	O5	1.589019
O3	C12	1.350452
O4	C16	1.442971
O5	C17	1.444322
N6	C9	1.330537
N6	C12	1.313367
N7	C13	1.335085
N7	C9	1.323891
C8	C10	1.530596
C8	H20	1.092783
C8	C11	1.522634
C8	C9	1.503770
C10	H22	1.090646
C10	H23	1.091131
C10	H21	1.091375
C11	H25	1.090789
C11	H26	1.090639
C11	H24	1.089642
C12	C14	1.382255
C13	C14	1.386403
C13	C15	1.491851
C14	H27	1.080984
C15	H29	1.087397
C15	H28	1.089687
C15	H30	1.091876
C16	H32	1.091592
C16	H31	1.088408
C16	C18	1.507915
C17	H34	1.089767
C17	C19	1.506910
C17	H33	1.089814
C18	H35	1.089941
C18	H36	1.090331
C18	H37	1.090359
C19	H39	1.090277
C19	H38	1.090542
C19	H40	1.090420

Solvation input


CPCM Dielectric	-0.02241780Eh
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	-1544.88479421	Eh
Nuclear Repulsion	1887.14018116	Eh
Electronic Energy	-3432.02497537	Eh
One Electron Energy	-5872.42490880	Eh
Two Electron Energy	2440.39993343	Eh
Potential Energy	-3084.72906197	Eh
Kinetic Energy	1539.84426776	Eh
Virial Ratio	2.00327340
Dispersion correction	-0.019314234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22718	-4.57010	-0.34292
y	-15.51870	15.52069	0.00199
z	6.02795	-4.96884	1.05911
μ [Debye]			2.82965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88479421	Eh
Final Single Point Energy	-1544.90410845
CPCM Dielectric	-0.0224178	Eh
Nuclear Repulsion	1887.14018116	Eh
Dispersion correction	-0.019314234	Eh

Report data

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