Ethiofencarb_CONF57_octanol

Title:	Ethiofencarb_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384246
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_CONF57_octanol
S	-1.476793	2.459202	0.524454
O	0.850472	-0.569322	-0.752561
O	1.805892	-1.654696	0.982741
N	3.032742	-0.366443	-0.428474
C	-1.157150	-0.298806	0.534796
C	-0.669360	0.963658	1.180718
C	-0.395496	-1.027325	-0.372388
C	-2.435129	-0.776512	0.827130
C	-0.869874	-2.190637	-0.960212
C	-2.925516	-1.934045	0.248359
C	-0.823403	2.518629	-1.167590
C	-2.140442	-2.644999	-0.650931
C	0.629237	2.942551	-1.259071
C	1.907043	-0.929054	0.018507
C	4.311008	-0.650879	0.176000
H	-0.922055	0.955352	2.242684
H	0.411221	1.085178	1.126653
H	-3.051147	-0.224096	1.526890
H	-0.245316	-2.729824	-1.661601
H	-0.990084	1.551279	-1.645773
H	-1.460880	3.233219	-1.691740
H	-3.919583	-2.282430	0.496670
H	-2.515713	-3.550223	-1.110028
H	0.953689	2.941427	-2.301920
H	0.771106	3.948952	-0.865409
H	1.291946	2.272218	-0.711270
H	3.004801	0.172212	-1.280022
H	4.665947	-1.655461	-0.059966
H	4.266773	-0.545582	1.258196
H	5.036894	0.064106	-0.199905

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	1.821890
S1	C11	1.814790
O2	C14	1.356575
O2	C7	1.380846
O3	C14	1.211006
N4	C14	1.335485
N4	C15	1.442309
N4	H27	1.008000
C5	C6	1.499657
C5	C7	1.390626
C5	C8	1.395311
C6	H16	1.091648
C6	H17	1.088736
C7	C9	1.387035
C8	C10	1.383957
C8	H18	1.083654
C9	H19	1.082932
C9	C12	1.384356
C10	H22	1.082220
C10	C12	1.389431
C11	H20	1.091883
C11	H21	1.091673
C11	C13	1.515995
C12	H23	1.082141
C13	H25	1.089926
C13	H24	1.092156
C13	H26	1.090236
C15	H30	1.086010
C15	H29	1.088206
C15	H28	1.091259

Solvation input


CPCM Dielectric	-0.02679554Eh
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	-1031.71458511	Eh
Nuclear Repulsion	1131.81193465	Eh
Electronic Energy	-2163.52651976	Eh
One Electron Energy	-3659.50584877	Eh
Two Electron Energy	1495.97932900	Eh
Potential Energy	-2059.92994180	Eh
Kinetic Energy	1028.21535669	Eh
Virial Ratio	2.00340321
Dispersion correction	-0.013709299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.56320	-6.42587	1.13733
y	5.11693	-4.69350	0.42343
z	-4.11851	2.66607	-1.45245
μ [Debye]			4.81093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71458511	Eh
Final Single Point Energy	-1031.72829441
CPCM Dielectric	-0.02679554	Eh
Nuclear Repulsion	1131.81193465	Eh
Dispersion correction	-0.013709299	Eh

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