Ethiofencarb_CONF7_octanol

Title:	Ethiofencarb_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384243
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_CONF7_octanol
S	0.354602	2.026951	0.446931
O	0.821549	-1.154147	0.885898
O	1.713273	-0.821000	-1.168916
N	2.982138	-0.715129	0.711457
C	-1.331714	-0.200913	0.563723
C	-0.930449	1.046282	1.289716
C	-0.444420	-1.253934	0.355783
C	-2.625347	-0.340720	0.067003
C	-0.821819	-2.405224	-0.313792
C	-3.019141	-1.485481	-0.610949
C	-0.359234	2.208574	-1.210101
C	-2.116141	-2.520759	-0.799981
C	-1.605351	3.069300	-1.258361
C	1.841350	-0.872305	0.033986
C	4.202021	-0.317555	0.052133
H	-1.809349	1.666563	1.467756
H	-0.504886	0.817082	2.269358
H	-3.333712	0.465388	0.216011
H	-0.111119	-3.211758	-0.444177
H	0.438109	2.655848	-1.807182
H	-0.542943	1.218772	-1.631774
H	-4.030854	-1.568337	-0.986159
H	-2.414178	-3.419544	-1.323964
H	-1.963825	3.154152	-2.286222
H	-2.417060	2.646114	-0.665785
H	-1.407626	4.074966	-0.887496
H	2.942171	-0.661311	1.717540
H	4.193445	0.736329	-0.237531
H	4.379258	-0.920755	-0.837310
H	5.032358	-0.478607	0.736240

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	1.813368
S1	C6	1.823007
O2	C14	1.358375
O2	C7	1.376102
O3	C14	1.210789
N4	H27	1.008314
N4	C14	1.336065
N4	C15	1.442528
C5	C8	1.392754
C5	C6	1.497857
C5	C7	1.392617
C6	H17	1.092399
C6	H16	1.090372
C7	C9	1.384279
C8	H18	1.083418
C8	C10	1.387505
C9	C12	1.387443
C9	H19	1.082863
C10	H22	1.082225
C10	C12	1.386702
C11	H20	1.091932
C11	C13	1.515251
C11	H21	1.091451
C12	H23	1.082219
C13	H26	1.089954
C13	H24	1.091880
C13	H25	1.090461
C15	H30	1.087842
C15	H28	1.093001
C15	H29	1.089207

Solvation input


CPCM Dielectric	-0.02521699Eh
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	-1031.71449428	Eh
Nuclear Repulsion	1153.74858714	Eh
Electronic Energy	-2185.46308142	Eh
One Electron Energy	-3704.03222986	Eh
Two Electron Energy	1518.56914845	Eh
Potential Energy	-2059.93785209	Eh
Kinetic Energy	1028.22335782	Eh
Virial Ratio	2.00339531
Dispersion correction	-0.014063054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75623	1.59804	-0.15819
y	7.03363	-6.98941	0.04422
z	-3.98822	4.95532	0.96710
μ [Debye]			2.49336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71449428	Eh
Final Single Point Energy	-1031.72855733
CPCM Dielectric	-0.02521699	Eh
Nuclear Repulsion	1153.74858714	Eh
Dispersion correction	-0.014063054	Eh

Report data

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