Diazinon_CONF33_octanol

Title:	Diazinon_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385210
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_CONF33_octanol
S	-1.225761	-2.286915	0.741800
P	-1.447646	-0.389976	0.882419
O	-0.182436	0.494454	1.423258
O	-1.909822	0.406921	-0.411350
O	-2.431979	0.141550	2.014318
N	1.191689	0.013037	-0.351693
N	3.335499	0.977721	-0.471671
C	2.677801	-0.618920	-2.167842
C	2.380162	0.184264	-0.929641
C	1.675750	-0.355085	-3.287035
C	2.734232	-2.107435	-1.825748
C	0.984571	0.659916	0.771527
C	3.107314	1.650895	0.658825
C	1.913747	1.511606	1.345136
C	4.184211	2.551866	1.164889
C	-1.959494	-0.138482	-1.742934
C	-3.567376	-0.616672	2.470251
C	-1.727821	0.985754	-2.718934
C	-4.688175	-0.645038	1.461348
H	3.666789	-0.303591	-2.506807
H	1.602029	0.706042	-3.528977
H	0.680934	-0.716501	-3.027159
H	1.986595	-0.877004	-4.193473
H	1.764020	-2.472622	-1.485677
H	3.466190	-2.315921	-1.043952
H	3.018397	-2.686736	-2.705609
H	1.713335	2.036324	2.269193
H	4.549921	2.208784	2.134218
H	5.022621	2.583823	0.472718
H	3.809299	3.566200	1.307136
H	-1.210006	-0.921875	-1.855530
H	-2.941829	-0.591376	-1.888887
H	-3.248067	-1.627443	2.732345
H	-3.880992	-0.118194	3.386184
H	-1.765059	0.593541	-3.735581
H	-2.492700	1.758270	-2.632303
H	-0.750738	1.445963	-2.571347
H	-4.989518	0.360633	1.167680
H	-4.420020	-1.206419	0.565043
H	-5.553609	-1.137031	1.907063

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	1.915042
P2	O4	1.588235
P2	O5	1.591423
P2	O3	1.635689
O3	C12	1.346862
O4	C16	1.439808
O5	C17	1.439410
N6	C12	1.312621
N6	C9	1.332595
N7	C9	1.323624
N7	C13	1.335385
C8	C9	1.505601
C8	C11	1.528362
C8	C10	1.525224
C8	H20	1.091983
C10	H23	1.091171
C10	H21	1.090853
C10	H22	1.089870
C11	H25	1.091070
C11	H24	1.091018
C11	H26	1.091098
C12	C14	1.384836
C13	C15	1.492500
C13	C14	1.383845
C14	H27	1.081377
C15	H30	1.090718
C15	H28	1.091351
C15	H29	1.087683
C16	C18	1.506703
C16	H32	1.091511
C16	H31	1.090007
C17	H33	1.091929
C17	C19	1.508271
C17	H34	1.088930
C18	H37	1.090076
C18	H36	1.090562
C18	H35	1.090316
C19	H40	1.090731
C19	H39	1.091063
C19	H38	1.090148

Solvation input


CPCM Dielectric	-0.01968524Eh
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	-1544.89531687	Eh
Nuclear Repulsion	1903.03681243	Eh
Electronic Energy	-3447.93212929	Eh
One Electron Energy	-5904.06731817	Eh
Two Electron Energy	2456.13518888	Eh
Potential Energy	-3084.74443154	Eh
Kinetic Energy	1539.84911467	Eh
Virial Ratio	2.00327708
Dispersion correction	-0.020035863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33863	-1.98738	-0.64875
y	1.80196	-0.76409	1.03788
z	-15.98913	15.82487	-0.16425
μ [Debye]			3.13894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89531687	Eh
Final Single Point Energy	-1544.91535273
CPCM Dielectric	-0.01968524	Eh
Nuclear Repulsion	1903.03681243	Eh
Dispersion correction	-0.020035863	Eh

Report data

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