Diazinon_CONF20_octanol

Title:	Diazinon_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385215
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_CONF20_octanol
S	-1.771384	-2.046483	-0.182838
P	-1.816156	-0.233269	0.436347
O	-0.511473	0.310997	1.265697
O	-2.005796	0.947153	-0.603571
O	-2.934829	0.102641	1.518312
N	0.936724	0.120347	-0.497623
N	3.220956	0.599303	-0.226323
C	2.394416	-0.187944	-2.388399
C	2.186291	0.211646	-0.950572
C	2.068898	-1.674568	-2.555736
C	3.785076	0.131562	-2.911455
C	0.737219	0.411438	0.763499
C	3.008351	0.916947	1.054205
C	1.746319	0.827518	1.617416
C	4.183920	1.360083	1.861932
C	-2.629558	0.804328	-1.897312
C	-3.413546	-0.855543	2.483291
C	-1.716541	1.364608	-2.956140
C	-2.421206	-1.114995	3.589809
H	1.661186	0.376059	-2.975642
H	2.763898	-2.296688	-1.987901
H	2.146218	-1.963453	-3.604696
H	1.057820	-1.905218	-2.220365
H	4.023611	1.191886	-2.826035
H	3.851907	-0.136787	-3.966768
H	4.556093	-0.426675	-2.379431
H	1.560257	1.072405	2.654041
H	5.059260	1.492667	1.229609
H	3.977285	2.298988	2.376681
H	4.424468	0.621097	2.628567
H	-2.853866	-0.245819	-2.092949
H	-3.573417	1.348711	-1.857116
H	-4.327596	-0.414089	2.877719
H	-3.682706	-1.781023	1.970276
H	-2.218137	1.311319	-3.923148
H	-1.471818	2.409976	-2.765951
H	-0.789806	0.794957	-3.027298
H	-2.886602	-1.765108	4.331957
H	-1.524865	-1.621455	3.230659
H	-2.126787	-0.193197	4.091791

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	1.916544
P2	O5	1.592141
P2	O3	1.638977
P2	O4	1.584547
O3	C12	1.349638
O4	C16	1.443345
O5	C17	1.441690
N6	C9	1.332260
N6	C12	1.309567
N7	C13	1.336357
N7	C9	1.321116
C8	H20	1.095710
C8	C9	1.506763
C8	C11	1.519739
C8	C10	1.531017
C10	H22	1.090757
C10	H21	1.092014
C10	H23	1.089932
C11	H25	1.090946
C11	H26	1.090479
C11	H24	1.090175
C12	C14	1.385850
C13	C14	1.384893
C13	C15	1.493571
C14	H27	1.081286
C15	H30	1.091647
C15	H29	1.090508
C15	H28	1.087948
C16	H32	1.090339
C16	C18	1.506197
C16	H31	1.091511
C17	H33	1.089010
C17	H34	1.091854
C17	C19	1.508786
C18	H36	1.090346
C18	H35	1.090662
C18	H37	1.090139
C19	H40	1.090128
C19	H38	1.090882
C19	H39	1.090375

Solvation input


CPCM Dielectric	-0.01928130Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.89494876	Eh
Nuclear Repulsion	1892.35342912	Eh
Electronic Energy	-3437.24837788	Eh
One Electron Energy	-5883.01368373	Eh
Two Electron Energy	2445.76530585	Eh
Potential Energy	-3084.72479705	Eh
Kinetic Energy	1539.82984829	Eh
Virial Ratio	2.00328939
Dispersion correction	-0.018846765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.45621	-11.80432	-0.34810
y	1.34408	-0.52052	0.82356
z	-7.87258	8.63665	0.76408
μ [Debye]			2.98944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89494876	Eh
Final Single Point Energy	-1544.91379553
CPCM Dielectric	-0.0192813	Eh
Nuclear Repulsion	1892.35342912	Eh
Dispersion correction	-0.018846765	Eh

Report data

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