Thiamethoxam_CONF34_octanol

Title:	Thiamethoxam_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352515
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H10ClN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Thiamethoxam_CONF34_octanol
Cl	-4.190478	-1.477597	1.810851
S	-1.530197	-1.151613	0.530540
O	1.851758	2.769398	-1.418368
O	2.514894	-2.720781	0.792463
O	3.663373	-1.279044	-0.296916
N	0.708315	0.800294	-1.077697
N	2.466034	1.283197	0.304135
N	1.528069	-0.897228	0.198132
N	-3.720211	-0.324793	-0.515279
N	2.620922	-1.638725	0.241047
C	0.570643	2.225703	-1.275322
C	1.631507	0.381623	-0.203783
C	-0.186894	-0.125115	-1.748535
C	2.578404	2.634878	-0.244623
C	-1.457683	-0.353430	-1.001772
C	3.315886	1.039262	1.450898
C	-2.712481	0.003578	-1.376546
C	-3.235017	-0.922963	0.510432
H	0.016952	2.406962	-2.193630
H	0.031754	2.686985	-0.438594
H	0.335121	-1.061953	-1.934251
H	-0.436665	0.296974	-2.722712
H	2.251294	3.342743	0.528050
H	3.625599	2.832141	-0.480657
H	4.335566	0.795473	1.155433
H	2.915142	0.244706	2.075179
H	3.339787	1.945362	2.056733
H	-2.946539	0.516376	-2.299591

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.706345
S2	C18	1.720202
S2	C15	1.729258
O3	C14	1.387007
O3	C11	1.399043
O4	N10	1.219076
O5	N10	1.226980
N6	C11	1.445614
N6	C13	1.451828
N6	C12	1.338393
N7	C16	1.448039
N7	C14	1.463149
N7	C12	1.329380
N8	N10	1.321358
N8	C12	1.344505
N9	C17	1.365697
N9	C18	1.282694
C11	H20	1.096949
C11	H19	1.087528
C13	H21	1.088419
C13	C15	1.491539
C13	H22	1.090672
C14	H24	1.091440
C14	H23	1.097769
C15	C17	1.357361
C16	H27	1.090241
C16	H25	1.089257
C16	H26	1.087033
C17	H28	1.081553

Solvation input


CPCM Dielectric	-0.04607132Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1668.68483816	Eh
Nuclear Repulsion	1655.72034083	Eh
Electronic Energy	-3324.40517899	Eh
One Electron Energy	-5581.24156656	Eh
Two Electron Energy	2256.83638757	Eh
Potential Energy	-3332.92263452	Eh
Kinetic Energy	1664.23779636	Eh
Virial Ratio	2.00267212
Dispersion correction	-0.013664759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41638	-18.42721	-0.01083
y	16.43911	-12.22316	4.21595
z	-6.55340	5.79387	-0.75953
μ [Debye]			10.88865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68483816	Eh
Final Single Point Energy	-1668.69850292
CPCM Dielectric	-0.04607132	Eh
Nuclear Repulsion	1655.72034083	Eh
Dispersion correction	-0.013664759	Eh

Report data

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