Ethiofencarb_CONF63_water

Title:	Ethiofencarb_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384221
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_CONF63_water
S	0.066107	1.979828	0.737657
O	0.723538	-1.188191	0.861892
O	1.562600	-0.535664	-1.139221
N	2.852616	-0.583430	0.726376
C	-1.486796	-0.336935	0.594320
C	-1.178321	0.857329	1.444844
C	-0.536535	-1.313465	0.309361
C	-2.759419	-0.501313	0.052643
C	-0.833530	-2.419630	-0.467026
C	-3.074091	-1.600330	-0.733524
C	-0.651964	2.321620	-0.891874
C	-2.110619	-2.564560	-0.989915
C	0.320944	3.157991	-1.701986
C	1.712354	-0.730802	0.050127
C	4.008691	0.024086	0.107811
H	-2.096552	1.412363	1.640152
H	-0.773554	0.561138	2.414455
H	-3.513468	0.249631	0.254289
H	-0.073775	-3.167728	-0.655015
H	-0.850070	1.379155	-1.403874
H	-1.603005	2.842609	-0.770222
H	-4.070866	-1.702839	-1.141329
H	-2.346439	-3.427151	-1.598605
H	0.548225	4.106000	-1.213843
H	1.258246	2.625016	-1.864806
H	-0.108515	3.383281	-2.678397
H	2.829300	-0.650255	1.731862
H	4.847061	-0.057352	0.794064
H	3.849876	1.080795	-0.116527
H	4.278752	-0.490903	-0.812557

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	1.818988
S1	C11	1.813234
O2	C14	1.358648
O2	C7	1.381582
O3	C14	1.214518
N4	C14	1.333877
N4	H27	1.007974
N4	C15	1.445063
C5	C6	1.498270
C5	C8	1.392840
C5	C7	1.392052
C6	H17	1.091655
C6	H16	1.090576
C7	C9	1.383685
C8	C10	1.387413
C8	H18	1.083129
C9	C12	1.387578
C9	H19	1.082690
C10	H22	1.081838
C10	C12	1.386995
C11	H20	1.090702
C11	H21	1.091196
C11	C13	1.517349
C12	H23	1.081748
C13	H26	1.090215
C13	H24	1.090257
C13	H25	1.090462
C15	H28	1.086480
C15	H29	1.091872
C15	H30	1.088680

Solvation input


CPCM Dielectric	-0.03031878Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1031.70874680	Eh
Nuclear Repulsion	1154.67568884	Eh
Electronic Energy	-2186.38443564	Eh
One Electron Energy	-3706.18057121	Eh
Two Electron Energy	1519.79613557	Eh
Potential Energy	-2059.93207020	Eh
Kinetic Energy	1028.22332340	Eh
Virial Ratio	2.00338975
Dispersion correction	-0.013772323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.98208	-2.15307	-0.17099
y	7.64025	-7.67814	-0.03789
z	-4.93148	5.95556	1.02408
μ [Debye]			2.64079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.7087468	Eh
Final Single Point Energy	-1031.72251913
CPCM Dielectric	-0.03031878	Eh
Nuclear Repulsion	1154.67568884	Eh
Dispersion correction	-0.013772323	Eh

Report data

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