Diazinon_CONF61_octanol

Title:	Diazinon_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385202
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_CONF61_octanol
S	-1.115741	-2.346438	0.759523
P	-1.497589	-0.472113	0.733733
O	-0.304434	0.513403	1.284506
O	-1.885119	0.221467	-0.642984
O	-2.631089	-0.072552	1.767593
N	1.140634	-0.001565	-0.415448
N	3.388865	0.685075	-0.322439
C	2.617271	-0.606997	-2.230378
C	2.374761	0.068448	-0.908158
C	1.822142	0.080676	-3.338762
C	2.282427	-2.094427	-2.152234
C	0.929308	0.575814	0.743033
C	3.163373	1.284375	0.850255
C	1.912052	1.254726	1.443517
C	4.311022	1.970360	1.514535
C	-2.144304	-0.495860	-1.865332
C	-3.512374	1.068106	1.671952
C	-3.561977	-1.005017	-1.921196
C	-2.831665	2.383686	1.958216
H	3.681629	-0.498604	-2.449856
H	0.747698	0.006623	-3.163604
H	2.035189	-0.387321	-4.301055
H	2.077187	1.138166	-3.423399
H	2.504048	-2.581358	-3.103080
H	1.226192	-2.255461	-1.933996
H	2.865316	-2.599707	-1.380547
H	1.715280	1.728374	2.395500
H	5.162350	2.047012	0.841626
H	4.033909	2.970704	1.847930
H	4.626488	1.414346	2.399715
H	-1.953687	0.225115	-2.658690
H	-1.427951	-1.311976	-1.971340
H	-3.995000	1.076701	0.693568
H	-4.282916	0.870027	2.415233
H	-4.284582	-0.196915	-1.804006
H	-3.736472	-1.468732	-2.893102
H	-3.751417	-1.758661	-1.155984
H	-2.129414	2.672569	1.176671
H	-3.595914	3.160318	2.012293
H	-2.309088	2.367640	2.914701

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	1.913000
P2	O4	1.589523
P2	O5	1.585351
P2	O3	1.642623
O3	C12	1.348780
O4	C16	1.440788
O5	C17	1.444615
N6	C12	1.311527
N6	C9	1.330689
N7	C13	1.336121
N7	C9	1.323519
C8	C10	1.527625
C8	C11	1.526655
C8	H20	1.092144
C8	C9	1.504428
C10	H23	1.091099
C10	H22	1.091063
C10	H21	1.091143
C11	H25	1.090501
C11	H26	1.091132
C11	H24	1.091021
C12	C14	1.384697
C13	C14	1.385151
C13	C15	1.492964
C14	H27	1.081357
C15	H30	1.091886
C15	H29	1.090244
C15	H28	1.087861
C16	H32	1.091075
C16	C18	1.507368
C16	H31	1.088833
C17	C19	1.508663
C17	H34	1.088778
C17	H33	1.090980
C18	H35	1.090376
C18	H36	1.090909
C18	H37	1.090604
C19	H40	1.090049
C19	H39	1.090944
C19	H38	1.089689

Solvation input


CPCM Dielectric	-0.02223163Eh
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	-1544.89453912	Eh
Nuclear Repulsion	1908.00569357	Eh
Electronic Energy	-3452.90023268	Eh
One Electron Energy	-5914.02562989	Eh
Two Electron Energy	2461.12539721	Eh
Potential Energy	-3084.72767447	Eh
Kinetic Energy	1539.83313536	Eh
Virial Ratio	2.00328698
Dispersion correction	-0.020004511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.08987	-1.88542	-0.79556
y	7.27934	-5.19004	2.08931
z	-14.01700	13.57892	-0.43808
μ [Debye]			5.79063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89453912	Eh
Final Single Point Energy	-1544.91454363
CPCM Dielectric	-0.02223163	Eh
Nuclear Repulsion	1908.00569357	Eh
Dispersion correction	-0.020004511	Eh

Report data

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