Diazinon_CONF77_octanol

Title:	Diazinon_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385198
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_CONF77_octanol
S	-1.770926	-0.041423	-2.053719
P	-1.647764	0.504866	-0.220862
O	-0.332277	1.372389	0.213876
O	-2.671388	1.611273	0.287618
O	-1.762833	-0.622423	0.892284
N	1.167492	-0.322857	-0.168256
N	3.469510	0.049145	0.142231
C	2.760398	-2.126345	-0.603984
C	2.437223	-0.713918	-0.192370
C	1.653572	-2.803558	-1.395375
C	3.133947	-2.947218	0.632324
C	0.937725	0.920838	0.194660
C	3.227731	1.301055	0.525129
C	1.935302	1.804604	0.559762
C	4.390669	2.151755	0.914432
C	-4.071233	1.542213	-0.063117
C	-1.687302	-2.041503	0.651515
C	-4.402094	2.554058	-1.129391
C	-0.920848	-2.685906	1.775448
H	3.650767	-2.060154	-1.235964
H	1.328858	-2.206793	-2.248358
H	0.779260	-3.006670	-0.777726
H	2.010980	-3.760479	-1.778579
H	3.966176	-2.500643	1.176772
H	3.429933	-3.956088	0.341696
H	2.288338	-3.034090	1.317277
H	1.722677	2.822854	0.854756
H	4.431689	3.058031	0.308904
H	4.304734	2.468074	1.955276
H	5.326544	1.610608	0.794570
H	-4.342684	0.534362	-0.385330
H	-4.615397	1.747747	0.858006
H	-2.708930	-2.420648	0.602470
H	-1.214595	-2.234043	-0.311211
H	-5.474193	2.527547	-1.328984
H	-4.146913	3.565990	-0.813819
H	-3.881937	2.336731	-2.061971
H	-0.871863	-3.761587	1.603168
H	0.099760	-2.307984	1.831544
H	-1.404260	-2.525836	2.739581

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	1.916498
P2	O4	1.590753
P2	O3	1.634656
P2	O5	1.588432
O3	C12	1.348025
O4	C16	1.444767
O5	C17	1.441341
N6	C12	1.315780
N6	C9	1.328807
N7	C9	1.326589
N7	C13	1.331295
C8	C9	1.506260
C8	C11	1.530304
C8	H20	1.093863
C8	C10	1.519862
C10	H23	1.091001
C10	H21	1.090480
C10	H22	1.089572
C11	H25	1.090821
C11	H26	1.091678
C11	H24	1.090164
C12	C14	1.381847
C13	C14	1.387492
C13	C15	1.492539
C14	H27	1.081233
C15	H30	1.087690
C15	H29	1.091237
C15	H28	1.090726
C16	H31	1.092369
C16	H32	1.089416
C16	C18	1.506731
C17	H34	1.089663
C17	H33	1.090816
C17	C19	1.505301
C18	H36	1.090280
C18	H35	1.090842
C18	H37	1.089725
C19	H38	1.090491
C19	H40	1.090349
C19	H39	1.089776

Solvation input


CPCM Dielectric	-0.01986047Eh
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	-1544.89438833	Eh
Nuclear Repulsion	1898.06397227	Eh
Electronic Energy	-3442.95836060	Eh
One Electron Energy	-5894.12685485	Eh
Two Electron Energy	2451.16849425	Eh
Potential Energy	-3084.73781689	Eh
Kinetic Energy	1539.84342856	Eh
Virial Ratio	2.00328018
Dispersion correction	-0.019984431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96489	-6.28347	-0.31857
y	-12.61570	12.57552	-0.04018
z	5.04317	-3.83316	1.21001
μ [Debye]			3.18206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89438833	Eh
Final Single Point Energy	-1544.91437276
CPCM Dielectric	-0.01986047	Eh
Nuclear Repulsion	1898.06397227	Eh
Dispersion correction	-0.019984431	Eh

Report data

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