Ethiofencarb_CONF12_octanol

Title:	Ethiofencarb_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384267
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_CONF12_octanol
S	0.368973	2.031077	0.438195
O	0.840919	-1.155043	0.865020
O	1.647378	-0.920790	-1.238168
N	2.996102	-0.746034	0.577888
C	-1.313030	-0.184348	0.657696
C	-0.851177	1.049211	1.369527
C	-0.450122	-1.246079	0.398572
C	-2.631240	-0.303488	0.225107
C	-0.874225	-2.389784	-0.255424
C	-3.071259	-1.438853	-0.440439
C	-0.516472	2.320676	-1.117166
C	-2.192478	-2.485181	-0.677562
C	-1.740128	3.203677	-0.983064
C	1.825341	-0.920015	-0.040733
C	4.190305	-0.410022	-0.158072
H	-1.707846	1.672997	1.625913
H	-0.351489	0.804036	2.308905
H	-3.321491	0.510140	0.413080
H	-0.182738	-3.205786	-0.423865
H	0.221083	2.786281	-1.773780
H	-0.767672	1.358844	-1.568323
H	-4.100526	-1.506740	-0.767752
H	-2.527662	-3.377080	-1.190671
H	-2.497745	2.756966	-0.338421
H	-1.481522	4.179361	-0.571438
H	-2.199213	3.361844	-1.961134
H	3.005341	-0.647224	1.580643
H	5.039545	-0.477071	0.516830
H	4.156089	0.602205	-0.566362
H	4.357311	-1.108457	-0.976435

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	1.813016
S1	C6	1.822143
O2	C14	1.358202
O2	C7	1.375735
O3	C14	1.210587
N4	H27	1.007654
N4	C14	1.335531
N4	C15	1.442450
C5	C8	1.392482
C5	C6	1.497224
C5	C7	1.392490
C6	H16	1.090286
C6	H17	1.091893
C7	C9	1.384065
C8	H18	1.083407
C8	C10	1.387668
C9	C12	1.387477
C9	H19	1.082768
C10	H22	1.082189
C10	C12	1.386826
C11	H20	1.091750
C11	C13	1.514928
C11	H21	1.091680
C12	H23	1.082180
C13	H25	1.090079
C13	H26	1.091969
C13	H24	1.090458
C15	H29	1.092005
C15	H28	1.086829
C15	H30	1.088770

Solvation input


CPCM Dielectric	-0.02575937Eh
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	-1031.71468991	Eh
Nuclear Repulsion	1150.37068378	Eh
Electronic Energy	-2182.08537369	Eh
One Electron Energy	-3697.24449091	Eh
Two Electron Energy	1515.15911722	Eh
Potential Energy	-2059.94712016	Eh
Kinetic Energy	1028.23243025	Eh
Virial Ratio	2.00338665
Dispersion correction	-0.013874678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14829	2.01519	-0.13310
y	7.41834	-7.26956	0.14878
z	-3.49082	4.49982	1.00899
μ [Debye]			2.61437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71468991	Eh
Final Single Point Energy	-1031.72856459
CPCM Dielectric	-0.02575937	Eh
Nuclear Repulsion	1150.37068378	Eh
Dispersion correction	-0.013874678	Eh

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