Ethiofencarb_CONF43_octanol

Title:	Ethiofencarb_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384252
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_CONF43_octanol
S	-0.262269	2.606995	-0.274117
O	1.197400	-0.344986	0.301521
O	1.762353	-2.071873	-1.048162
N	3.308361	-0.582107	-0.315122
C	-1.061442	-0.063054	-0.388620
C	-0.688187	1.115057	-1.231057
C	-0.112564	-0.765424	0.348942
C	-2.390633	-0.464257	-0.280437
C	-0.462679	-1.827071	1.164771
C	-2.759628	-1.525788	0.533008
C	-1.820369	2.930661	0.609939
C	-1.793871	-2.206712	1.259158
C	-1.880483	2.330113	2.002077
C	2.077009	-1.087815	-0.415306
C	4.424410	-1.164494	-1.019730
H	0.189776	0.911724	-1.847287
H	-1.503108	1.356585	-1.914810
H	-3.146179	0.067239	-0.846721
H	0.299101	-2.348697	1.730930
H	-1.914320	4.016539	0.665851
H	-2.648250	2.583302	-0.011559
H	-3.799455	-1.817907	0.601074
H	-2.070766	-3.035522	1.897374
H	-2.831993	2.578006	2.477987
H	-1.790421	1.244663	1.984011
H	-1.082872	2.722184	2.633565
H	3.445409	0.275486	0.195575
H	4.529655	-2.224982	-0.791380
H	5.331618	-0.660627	-0.696595
H	4.337545	-1.049034	-2.101602

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	1.822915
S1	C11	1.820437
O2	C7	1.376598
O2	C14	1.356226
O3	C14	1.211563
N4	H27	1.007502
N4	C14	1.334918
N4	C15	1.442641
C5	C6	1.495649
C5	C8	1.392629
C5	C7	1.392010
C6	H16	1.091743
C6	H17	1.090848
C7	C9	1.383926
C8	C10	1.387335
C8	H18	1.083520
C9	H19	1.083023
C9	C12	1.387483
C10	H22	1.082223
C10	C12	1.386953
C11	H20	1.091368
C11	H21	1.091927
C11	C13	1.517340
C12	H23	1.082089
C13	H25	1.089330
C13	H26	1.090266
C13	H24	1.092388
C15	H28	1.089888
C15	H30	1.091478
C15	H29	1.086888

Solvation input


CPCM Dielectric	-0.02692777Eh
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	-1031.71286856	Eh
Nuclear Repulsion	1128.28087050	Eh
Electronic Energy	-2159.99373906	Eh
One Electron Energy	-3652.73609900	Eh
Two Electron Energy	1492.74235994	Eh
Potential Energy	-2059.93509872	Eh
Kinetic Energy	1028.22223016	Eh
Virial Ratio	2.00339483
Dispersion correction	-0.013351656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.72783	2.78281	0.05498
y	3.67910	-2.90833	0.77077
z	3.10824	-2.53286	0.57538
μ [Debye]			2.44880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71286856	Eh
Final Single Point Energy	-1031.72622021
CPCM Dielectric	-0.02692777	Eh
Nuclear Repulsion	1128.2808705	Eh
Dispersion correction	-0.013351656	Eh

Report data

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