Ethiofencarb_CONF56_octanol

Title:	Ethiofencarb_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384247
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_CONF56_octanol
S	-1.444788	2.495861	-0.462909
O	1.043252	-0.693225	0.612023
O	1.658290	-1.577937	-1.371892
N	3.157648	-0.540952	-0.003346
C	-1.094941	-0.257875	-0.400603
C	-0.617544	0.994904	-1.076023
C	-0.269037	-1.053479	0.386536
C	-2.426642	-0.651491	-0.532890
C	-0.739043	-2.195476	1.018333
C	-2.911678	-1.787823	0.090380
C	-0.920067	2.499347	1.273137
C	-2.065950	-2.562140	0.874985
C	0.541386	2.839389	1.485913
C	1.951186	-0.992521	-0.353143
C	4.334195	-0.693140	-0.822322
H	0.460248	1.131102	-1.011598
H	-0.857888	0.960018	-2.140538
H	-3.093213	-0.045642	-1.134900
H	-0.064523	-2.784833	1.626967
H	-1.556571	3.242947	1.756679
H	-1.173840	1.536617	1.722237
H	-3.949864	-2.067733	-0.031311
H	-2.436414	-3.449424	1.371216
H	0.775233	3.833688	1.105051
H	0.776803	2.824257	2.552188
H	1.206014	2.126943	0.997245
H	3.257825	-0.080989	0.888646
H	5.032920	-1.409628	-0.388303
H	4.842879	0.264303	-0.928066
H	4.058426	-1.041381	-1.813570

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	1.813615
S1	C6	1.820196
O2	C14	1.358480
O2	C7	1.379395
O3	C14	1.210929
N4	H27	1.008589
N4	C14	1.334849
N4	C15	1.441578
C5	C6	1.501185
C5	C7	1.390932
C5	C8	1.394941
C6	H17	1.091867
C6	H16	1.088272
C7	C9	1.387166
C8	C10	1.383827
C8	H18	1.083414
C9	H19	1.082938
C9	C12	1.384079
C10	H22	1.082122
C10	C12	1.389398
C11	H21	1.092218
C11	H20	1.091738
C11	C13	1.515502
C12	H23	1.082017
C13	H24	1.090124
C13	H25	1.092059
C13	H26	1.090003
C15	H28	1.090846
C15	H30	1.086229
C15	H29	1.089329

Solvation input


CPCM Dielectric	-0.02560127Eh
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	-1031.71350149	Eh
Nuclear Repulsion	1130.16125858	Eh
Electronic Energy	-2161.87476008	Eh
One Electron Energy	-3656.24642598	Eh
Two Electron Energy	1494.37166590	Eh
Potential Energy	-2059.93517955	Eh
Kinetic Energy	1028.22167805	Eh
Virial Ratio	2.00339598
Dispersion correction	-0.013488554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06450	-5.77881	1.28569
y	4.94361	-4.64890	0.29471
z	4.23416	-2.79737	1.43678
μ [Debye]			4.95761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71350149	Eh
Final Single Point Energy	-1031.72699005
CPCM Dielectric	-0.02560127	Eh
Nuclear Repulsion	1130.16125858	Eh
Dispersion correction	-0.013488554	Eh

Report data

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