Ethiofencarb_CONF112_octanol

Title:	Ethiofencarb_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384269
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Ethiofencarb_CONF112_octanol
S	-0.428110	1.797334	-0.847902
O	0.646474	-0.880113	0.928363
O	1.568477	-1.271303	-1.102846
N	2.730021	-0.240215	0.549333
C	-1.590836	-0.336799	0.363795
C	-1.305628	1.114206	0.598081
C	-0.592954	-1.298455	0.501522
C	-2.859370	-0.766281	-0.014722
C	-0.841012	-2.642815	0.284712
C	-3.124141	-2.108836	-0.241145
C	0.166893	3.369608	-0.160575
C	-2.114483	-3.048009	-0.087147
C	1.370556	3.227587	0.749799
C	1.650012	-0.817406	0.015239
C	3.900455	0.033495	-0.249390
H	-2.238409	1.658774	0.747545
H	-0.692381	1.256340	1.488840
H	-3.648732	-0.033265	-0.130370
H	-0.049474	-3.369456	0.417880
H	0.413581	3.989330	-1.024653
H	-0.661437	3.864871	0.350171
H	-4.118626	-2.421033	-0.531757
H	-2.314031	-4.097996	-0.256636
H	1.161615	2.585298	1.606032
H	2.223909	2.813133	0.213184
H	1.663422	4.204354	1.140651
H	2.646822	0.207400	1.448238
H	4.292111	-0.875642	-0.704753
H	4.670982	0.440263	0.400505
H	3.703521	0.759020	-1.041402

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	C11	1.816175
S1	C6	1.824162
O2	C14	1.358240
O2	C7	1.376003
O3	C14	1.209456
N4	C14	1.335974
N4	H27	1.007627
N4	C15	1.443188
C5	C8	1.391729
C5	C6	1.497214
C5	C7	1.392666
C6	H17	1.090745
C6	H16	1.090401
C7	C9	1.384140
C8	H18	1.083411
C8	C10	1.387020
C9	C12	1.387152
C9	H19	1.082716
C10	C12	1.387505
C10	H22	1.082092
C11	C13	1.515835
C11	H20	1.091577
C11	H21	1.091915
C12	H23	1.082136
C13	H26	1.092067
C13	H24	1.090562
C13	H25	1.089926
C15	H29	1.086985
C15	H28	1.089624
C15	H30	1.091995

Solvation input


CPCM Dielectric	-0.02948617Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1031.71357347	Eh
Nuclear Repulsion	1142.51898795	Eh
Electronic Energy	-2174.23256142	Eh
One Electron Energy	-3681.43166210	Eh
Two Electron Energy	1507.19910068	Eh
Potential Energy	-2059.94429412	Eh
Kinetic Energy	1028.23072066	Eh
Virial Ratio	2.00338723
Dispersion correction	-0.013658633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.49483	-6.07606	0.41878
y	10.74307	-9.37932	1.36375
z	3.70501	-1.81197	1.89304
μ [Debye]			6.02508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71357347	Eh
Final Single Point Energy	-1031.7272321
CPCM Dielectric	-0.02948617	Eh
Nuclear Repulsion	1142.51898795	Eh
Dispersion correction	-0.013658633	Eh

Report data

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