Diazinon_CONF57_octanol

Title:	Diazinon_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385204
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_CONF57_octanol
S	-1.875517	-0.645204	-2.153668
P	-1.848235	0.210240	-0.445178
O	-0.610860	1.256778	-0.163092
O	-3.055906	1.216029	-0.247972
O	-1.847747	-0.693661	0.862458
N	0.975995	-0.388889	-0.100656
N	3.247166	0.154338	0.174246
C	2.614866	-2.174651	-0.042004
C	2.260453	-0.713089	0.008568
C	3.029620	-2.656562	1.347573
C	3.707248	-2.451080	-1.070036
C	0.680261	0.891165	-0.048098
C	2.940791	1.450088	0.233501
C	1.628084	1.884151	0.120796
C	4.059065	2.423273	0.407368
C	-3.254139	2.035237	0.929633
C	-1.760373	-2.131665	0.847865
C	-3.083279	3.492008	0.583611
C	-3.134322	-2.749761	0.875179
H	1.710365	-2.711074	-0.338151
H	3.262028	-3.722274	1.324815
H	2.234533	-2.508855	2.080409
H	3.916566	-2.128355	1.700556
H	3.909016	-3.521804	-1.124551
H	4.638633	-1.948434	-0.808573
H	3.415461	-2.120784	-2.068170
H	1.362011	2.931266	0.165187
H	4.282930	2.914856	-0.541737
H	3.798485	3.205587	1.119709
H	4.963038	1.921716	0.746210
H	-4.269182	1.830338	1.267190
H	-2.577531	1.744264	1.734191
H	-1.197392	-2.461092	-0.025447
H	-1.186961	-2.395621	1.735386
H	-3.310412	4.095053	1.463165
H	-2.063029	3.720384	0.277836
H	-3.762293	3.797952	-0.211849
H	-3.040045	-3.834785	0.929246
H	-3.706044	-2.420788	1.742924
H	-3.698980	-2.509092	-0.025886

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	1.910881
P2	O5	1.589638
P2	O3	1.644965
P2	O4	1.583973
O3	C12	1.346807
O4	C16	1.448155
O5	C17	1.440730
N6	C9	1.329236
N6	C12	1.314823
N7	C13	1.332796
N7	C9	1.324191
C8	C10	1.528131
C8	C11	1.525307
C8	H20	1.092508
C8	C9	1.504769
C10	H21	1.090997
C10	H22	1.091343
C10	H23	1.090996
C11	H25	1.090181
C11	H24	1.090932
C11	H26	1.091103
C12	C14	1.383082
C13	C15	1.492600
C13	C14	1.387196
C14	H27	1.081303
C15	H30	1.087906
C15	H29	1.089654
C15	H28	1.092048
C16	C18	1.507019
C16	H32	1.090769
C16	H31	1.089147
C17	H33	1.090020
C17	H34	1.089113
C17	C19	1.506826
C18	H35	1.090352
C18	H36	1.089295
C18	H37	1.089687
C19	H38	1.090453
C19	H39	1.089987
C19	H40	1.090265

Solvation input


CPCM Dielectric	-0.02131930Eh
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	-1544.89604163	Eh
Nuclear Repulsion	1883.41236399	Eh
Electronic Energy	-3428.30840562	Eh
One Electron Energy	-5864.69198613	Eh
Two Electron Energy	2436.38358050	Eh
Potential Energy	-3084.74211919	Eh
Kinetic Energy	1539.84607756	Eh
Virial Ratio	2.00327953
Dispersion correction	-0.018657821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.11206	-10.84556	0.26650
y	-5.66550	6.53049	0.86499
z	11.72393	-9.57278	2.15114
μ [Debye]			5.93206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.89604163	Eh
Final Single Point Energy	-1544.91469945
CPCM Dielectric	-0.0213193	Eh
Nuclear Repulsion	1883.41236399	Eh
Dispersion correction	-0.018657821	Eh

Report data

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