Ethiofencarb_CONF137_octanol

Title:	Ethiofencarb_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384262
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_CONF137_octanol
S	-0.134074	1.741880	0.776898
O	0.715314	-0.983515	-0.938343
O	1.592530	-1.459608	1.095123
N	2.821406	-0.451071	-0.524194
C	-1.490973	-0.305793	-0.399845
C	-1.112982	1.124232	-0.634901
C	-0.552466	-1.327265	-0.529248
C	-2.788346	-0.657536	-0.039658
C	-0.885541	-2.654301	-0.320546
C	-3.137727	-1.982177	0.179867
C	0.718571	3.142584	0.000992
C	-2.186158	-2.981236	0.035235
C	-0.195831	4.282942	-0.399391
C	1.710466	-0.988405	-0.012596
C	4.015545	-0.291315	0.269010
H	-0.510563	1.229636	-1.539376
H	-2.011124	1.727827	-0.762904
H	-3.533357	0.121724	0.067870
H	-0.138991	-3.427999	-0.447791
H	1.446282	3.477635	0.742677
H	1.287871	2.773989	-0.855268
H	-4.153005	-2.233262	0.457818
H	-2.452020	-4.017309	0.199401
H	-0.751866	4.663688	0.457492
H	0.388205	5.106792	-0.814664
H	-0.915246	3.978688	-1.160387
H	2.774263	0.000921	-1.423414
H	4.832721	-0.012932	-0.391056
H	4.286950	-1.222843	0.763304
H	3.908780	0.485771	1.028503

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	1.814113
S1	C6	1.825630
O2	C14	1.359176
O2	C7	1.375787
O3	C14	1.209538
N4	H27	1.007530
N4	C14	1.335907
N4	C15	1.442450
C5	C6	1.497698
C5	C8	1.391630
C5	C7	1.393178
C6	H17	1.089665
C6	H16	1.091830
C7	C9	1.384023
C8	C10	1.387419
C8	H18	1.083443
C9	H19	1.082653
C9	C12	1.387469
C10	C12	1.387271
C10	H22	1.082169
C11	H20	1.091750
C11	H21	1.092312
C11	C13	1.515538
C12	H23	1.082165
C13	H24	1.090133
C13	H26	1.090524
C13	H25	1.091915
C15	H29	1.088913
C15	H28	1.086720
C15	H30	1.091829

Solvation input


CPCM Dielectric	-0.02950499Eh
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	-1031.71357188	Eh
Nuclear Repulsion	1132.67170511	Eh
Electronic Energy	-2164.38527698	Eh
One Electron Energy	-3661.77640076	Eh
Two Electron Energy	1497.39112378	Eh
Potential Energy	-2059.94128403	Eh
Kinetic Energy	1028.22771215	Eh
Virial Ratio	2.00339016
Dispersion correction	-0.012788876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88007	-3.31814	0.56193
y	12.31195	-11.01496	1.29699
z	-3.10685	1.19606	-1.91079
μ [Debye]			6.04129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71357188	Eh
Final Single Point Energy	-1031.72636075
CPCM Dielectric	-0.02950499	Eh
Nuclear Repulsion	1132.67170511	Eh
Dispersion correction	-0.012788876	Eh

Report data

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