Diazinon_CONF151_octanol

Title:	Diazinon_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385217
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_CONF151_octanol
S	-1.705849	-1.072483	1.853212
P	-1.727653	0.252528	0.471048
O	-0.464273	0.250664	-0.556084
O	-2.912817	0.189384	-0.581659
O	-1.717366	1.778547	0.906588
N	1.589280	-0.277077	-1.240435
N	3.496271	-0.154714	0.132883
C	3.738904	-0.859755	-2.178594
C	2.892608	-0.403417	-1.021250
C	3.715131	0.178477	-3.298483
C	3.284212	-2.225179	-2.687326
C	0.849906	0.143847	-0.240214
C	2.743810	0.276935	1.143765
C	1.374994	0.461617	1.000503
C	3.415796	0.558466	2.446978
C	-3.529721	-1.052415	-0.984037
C	-2.415515	2.254184	2.076943
C	-2.648242	-1.868541	-1.895909
C	-3.914459	2.237106	1.908869
H	4.761819	-0.946843	-1.806048
H	4.365494	-0.133889	-4.116855
H	4.063703	1.153470	-2.954274
H	2.709055	0.303369	-3.701624
H	3.315137	-2.980955	-1.900855
H	3.936759	-2.563770	-3.493439
H	2.266061	-2.186055	-3.076550
H	0.781332	0.830250	1.824511
H	4.484200	0.363991	2.384379
H	3.268719	1.598027	2.743853
H	2.996176	-0.061812	3.240422
H	-3.810244	-1.619720	-0.094409
H	-4.444332	-0.751573	-1.491456
H	-2.108397	1.663723	2.942610
H	-2.050818	3.269928	2.218063
H	-3.213706	-2.732821	-2.246313
H	-2.333420	-1.298110	-2.769666
H	-1.761317	-2.245438	-1.385691
H	-4.368866	2.715961	2.776927
H	-4.226732	2.788509	1.022005
H	-4.312980	1.223608	1.851019

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	1.914812
P2	O5	1.586989
P2	O4	1.586440
P2	O3	1.628230
O3	C12	1.355821
O4	C16	1.443795
O5	C17	1.443390
N6	C12	1.313123
N6	C9	1.327655
N7	C9	1.326003
N7	C13	1.332066
C8	C11	1.526413
C8	H20	1.092122
C8	C9	1.504628
C8	C10	1.527299
C10	H21	1.090998
C10	H22	1.091143
C10	H23	1.091013
C11	H24	1.091188
C11	H26	1.090714
C11	H25	1.090999
C12	C14	1.384223
C13	C15	1.493047
C13	C14	1.388628
C14	H27	1.080423
C15	H28	1.087762
C15	H29	1.091079
C15	H30	1.091045
C16	H31	1.091772
C16	C18	1.508170
C16	H32	1.088344
C17	C19	1.508434
C17	H33	1.091946
C17	H34	1.088418
C18	H36	1.089934
C18	H37	1.090417
C18	H35	1.090648
C19	H38	1.090556
C19	H39	1.089994
C19	H40	1.090570

Solvation input


CPCM Dielectric	-0.02091542Eh
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	-1544.89554290	Eh
Nuclear Repulsion	1867.88287947	Eh
Electronic Energy	-3412.77842237	Eh
One Electron Energy	-5833.46874390	Eh
Two Electron Energy	2420.69032153	Eh
Potential Energy	-3084.74029831	Eh
Kinetic Energy	1539.84475541	Eh
Virial Ratio	2.00328006
Dispersion correction	-0.018036207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59200	-6.65208	-1.06008
y	-1.53086	2.33280	0.80194
z	-8.13891	8.84128	0.70237
μ [Debye]			3.82134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8955429	Eh
Final Single Point Energy	-1544.9135791
CPCM Dielectric	-0.02091542	Eh
Nuclear Repulsion	1867.88287947	Eh
Dispersion correction	-0.018036207	Eh

Report data

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