Diazinon_CONF27_octanol

Title:	Diazinon_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385213
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_CONF27_octanol
S	-1.599385	-2.368843	-0.212880
P	-1.742452	-0.575964	0.435434
O	-0.475727	-0.013886	1.320722
O	-1.999941	0.596590	-0.606252
O	-2.881048	-0.414666	1.524491
N	0.949891	0.102965	-0.464576
N	3.215111	0.646173	-0.149972
C	2.389103	0.167459	-2.397319
C	2.185088	0.327744	-0.913153
C	2.286916	-1.314182	-2.770040
C	3.694955	0.765742	-2.895060
C	0.759133	0.205968	0.828346
C	3.012999	0.757375	1.166384
C	1.763932	0.540264	1.722100
C	4.185049	1.107649	2.022229
C	-1.988533	0.416314	-2.037166
C	-3.189044	0.821062	2.212166
C	-3.377804	0.149232	-2.556031
C	-2.841629	0.700206	3.673238
H	1.556406	0.687555	-2.882335
H	3.080621	-1.895128	-2.296161
H	2.382576	-1.440004	-3.849358
H	1.330605	-1.742356	-2.469678
H	4.561680	0.247107	-2.484611
H	3.787197	1.821842	-2.639919
H	3.745589	0.685115	-3.981759
H	1.582579	0.627178	2.784456
H	3.918500	1.845823	2.777905
H	4.545257	0.223028	2.551217
H	5.004637	1.496145	1.421817
H	-1.583870	1.342673	-2.441606
H	-1.307913	-0.391600	-2.305080
H	-2.673104	1.667128	1.756736
H	-4.257934	0.978362	2.075245
H	-4.067809	0.950662	-2.292168
H	-3.347485	0.079808	-3.644193
H	-3.773328	-0.792199	-2.173926
H	-3.147693	1.611096	4.188327
H	-3.362071	-0.135514	4.140343
H	-1.770640	0.573905	3.826777

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	1.911856
P2	O3	1.644463
P2	O5	1.583813
P2	O4	1.589432
O3	C12	1.347460
O4	C16	1.442271
O5	C17	1.447336
N6	C9	1.333214
N6	C12	1.310971
N7	C13	1.336416
N7	C9	1.320905
C8	C9	1.506673
C8	C10	1.531216
C8	C11	1.520177
C8	H20	1.095046
C10	H22	1.090830
C10	H23	1.089991
C10	H21	1.091800
C11	H26	1.090862
C11	H25	1.090391
C11	H24	1.090258
C12	C14	1.385702
C13	C15	1.492938
C13	C14	1.384242
C14	H27	1.081223
C15	H30	1.087726
C15	H28	1.089493
C15	H29	1.091848
C16	H31	1.088791
C16	H32	1.089838
C16	C18	1.506860
C17	H34	1.089044
C17	C19	1.506663
C17	H33	1.090614
C18	H36	1.090796
C18	H37	1.090292
C18	H35	1.089964
C19	H40	1.089286
C19	H38	1.090281
C19	H39	1.089713

Solvation input


CPCM Dielectric	-0.02083663Eh
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	-1544.89600630	Eh
Nuclear Repulsion	1888.48238465	Eh
Electronic Energy	-3433.37839094	Eh
One Electron Energy	-5874.84460192	Eh
Two Electron Energy	2441.46621098	Eh
Potential Energy	-3084.73539007	Eh
Kinetic Energy	1539.83938377	Eh
Virial Ratio	2.00328386
Dispersion correction	-0.019000649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.58610	-8.58002	0.00608
y	9.51773	-7.34975	2.16798
z	-7.95639	8.53835	0.58196
μ [Debye]			5.70567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8960063	Eh
Final Single Point Energy	-1544.91500694
CPCM Dielectric	-0.02083663	Eh
Nuclear Repulsion	1888.48238465	Eh
Dispersion correction	-0.019000649	Eh

Report data

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