Ethiofencarb_CONF58_octanol

Title:	Ethiofencarb_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384245
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_CONF58_octanol
S	-1.416385	2.475187	0.401773
O	0.870300	-0.575824	-0.688117
O	1.742607	-1.550110	1.150560
N	3.036058	-0.372138	-0.309732
C	-1.192523	-0.295319	0.515392
C	-0.742283	0.972313	1.179137
C	-0.390274	-1.027426	-0.354484
C	-2.481624	-0.773515	0.752072
C	-0.840867	-2.190561	-0.960762
C	-2.947847	-1.931376	0.153810
C	-0.505520	2.520123	-1.167005
C	-2.125090	-2.643237	-0.709750
C	0.958108	2.888866	-1.022060
C	1.893630	-0.891507	0.145993
C	4.300722	-0.508214	0.369136
H	-1.119689	1.000542	2.202715
H	0.340502	1.057921	1.256397
H	-3.127349	-0.221601	1.425079
H	-0.185858	-2.730556	-1.633263
H	-0.632606	1.567922	-1.684915
H	-1.025625	3.266047	-1.770927
H	-3.952168	-2.278137	0.359545
H	-2.479387	-3.549191	-1.183752
H	1.071637	3.900228	-0.632046
H	1.489970	2.213986	-0.351567
H	1.456656	2.844763	-1.992598
H	3.015202	0.150444	-1.171897
H	4.149309	-0.882121	1.377863
H	4.791576	0.461585	0.438361
H	4.966157	-1.195359	-0.155761

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	C6	1.821356
S1	C11	1.814596
O2	C14	1.357424
O2	C7	1.379965
O3	C14	1.210670
N4	H27	1.008392
N4	C14	1.335130
N4	C15	1.441788
C5	C6	1.500055
C5	C7	1.391499
C5	C8	1.395160
C6	H16	1.091304
C6	H17	1.088908
C7	C9	1.386899
C8	C10	1.384169
C8	H18	1.083747
C9	H19	1.083000
C9	C12	1.384612
C10	H22	1.082234
C10	C12	1.389032
C11	H20	1.091361
C11	H21	1.091620
C11	C13	1.516307
C12	H23	1.082108
C13	H25	1.089909
C13	H24	1.089887
C13	H26	1.091989
C15	H28	1.086399
C15	H30	1.091095
C15	H29	1.089146

Solvation input


CPCM Dielectric	-0.02645992Eh
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	-1031.71383746	Eh
Nuclear Repulsion	1135.06051290	Eh
Electronic Energy	-2166.77435036	Eh
One Electron Energy	-3665.98504574	Eh
Two Electron Energy	1499.21069538	Eh
Potential Energy	-2059.92941601	Eh
Kinetic Energy	1028.21557856	Eh
Virial Ratio	2.00340226
Dispersion correction	-0.013930723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.38687	-7.14301	1.24386
y	5.20598	-4.80672	0.39926
z	-3.25597	1.91067	-1.34530
μ [Debye]			4.76642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71383746	Eh
Final Single Point Energy	-1031.72776818
CPCM Dielectric	-0.02645992	Eh
Nuclear Repulsion	1135.0605129	Eh
Dispersion correction	-0.013930723	Eh

Report data

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