Thiamethoxam_CONF25_octanol

Title:	Thiamethoxam_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352524
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_CONF25_octanol
Cl	-3.850631	-1.923927	-1.319145
S	-1.324130	-1.141060	0.029090
O	1.565079	3.313713	0.025515
O	1.759356	-1.495402	-1.137966
O	2.700303	-2.584172	0.449027
N	0.782705	1.326098	0.983697
N	2.430753	1.254027	-0.610256
N	2.051475	-0.567062	0.859082
N	-3.570957	0.008033	0.456609
N	2.186370	-1.568796	0.011480
C	0.502572	2.730747	0.701598
C	1.753246	0.646122	0.361796
C	-0.160819	0.663472	1.871182
C	1.933397	2.535740	-1.074720
C	-1.372400	0.168257	1.155032
C	3.662312	0.740640	-1.177244
C	-2.644791	0.634056	1.239729
C	-3.011707	-0.925237	-0.222451
H	-0.434345	2.801563	0.133568
H	0.381600	3.260931	1.647210
H	-0.479056	1.385789	2.624276
H	0.346440	-0.140531	2.400175
H	2.732732	3.051041	-1.601542
H	1.091504	2.390407	-1.761698
H	4.334626	1.577344	-1.359490
H	3.490297	0.221421	-2.119501
H	4.161422	0.069476	-0.481799
H	-2.951137	1.451524	1.877738

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	1.704087
S2	C18	1.719816
S2	C15	1.727538
O3	C14	1.396931
O3	C11	1.387753
O4	N10	1.228395
O5	N10	1.219247
N6	C13	1.454971
N6	C11	1.459826
N6	C12	1.338312
N7	C12	1.331709
N7	C14	1.451164
N7	C16	1.449751
N8	C12	1.344637
N8	N10	1.319127
N9	C17	1.364905
N9	C18	1.282527
C11	H20	1.090831
C11	H19	1.097946
C13	H21	1.090948
C13	C15	1.491991
C13	H22	1.087918
C14	H24	1.096287
C14	H23	1.087204
C15	C17	1.357616
C16	H25	1.088712
C16	H26	1.089507
C16	H27	1.087757
C17	H28	1.081276

Solvation input


CPCM Dielectric	-0.04573314Eh
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	-1668.68215255	Eh
Nuclear Repulsion	1681.82063674	Eh
Electronic Energy	-3350.50278930	Eh
One Electron Energy	-5633.46856249	Eh
Two Electron Energy	2282.96577319	Eh
Potential Energy	-3332.91987889	Eh
Kinetic Energy	1664.23772634	Eh
Virial Ratio	2.00267055
Dispersion correction	-0.014345943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.41552	-17.27970	0.13582
y	17.90664	-13.59886	4.30778
z	2.96020	-2.75403	0.20617
μ [Debye]			10.96748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68215255	Eh
Final Single Point Energy	-1668.6964985
CPCM Dielectric	-0.04573314	Eh
Nuclear Repulsion	1681.82063674	Eh
Dispersion correction	-0.014345943	Eh

Report data

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