Ethiofencarb_CONF49_octanol

Title:	Ethiofencarb_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384249
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_CONF49_octanol
S	0.123912	2.360668	0.703986
O	1.156649	-0.829167	0.521791
O	1.605392	-1.448121	-1.605162
N	3.263268	-0.911815	-0.152117
C	-0.963642	-0.010998	-0.247859
C	-0.372864	1.292505	-0.685102
C	-0.193246	-1.022725	0.321781
C	-2.333503	-0.234338	-0.360649
C	-0.753644	-2.211507	0.752686
C	-2.913209	-1.419231	0.071036
C	-1.479442	2.684400	1.488710
C	-2.122094	-2.409869	0.631173
C	-2.432320	3.517391	0.655110
C	1.991111	-1.094575	-0.512331
C	4.344447	-1.065923	-1.094987
H	0.529415	1.159790	-1.283942
H	-1.079760	1.826061	-1.321215
H	-2.954166	0.537110	-0.800868
H	-0.121804	-2.974829	1.189830
H	-1.936378	1.736151	1.779540
H	-1.231515	3.205124	2.415824
H	-3.981153	-1.563894	-0.027784
H	-2.562843	-3.337146	0.972985
H	-3.349060	3.710764	1.215988
H	-1.991874	4.478532	0.389819
H	-2.719672	3.012425	-0.267680
H	3.467062	-0.563758	0.771217
H	4.352504	-0.275391	-1.847393
H	4.293366	-2.027447	-1.603954
H	5.282879	-1.024885	-0.549183

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	1.821352
S1	C11	1.814205
O2	C14	1.355056
O2	C7	1.378291
O3	C14	1.211633
N4	H27	1.007582
N4	C14	1.334743
N4	C15	1.442810
C5	C8	1.392523
C5	C6	1.496436
C5	C7	1.393410
C6	H16	1.091022
C6	H17	1.090424
C7	C9	1.383086
C8	H18	1.083581
C8	C10	1.387942
C9	H19	1.083041
C9	C12	1.388081
C10	H22	1.082219
C10	C12	1.385994
C11	H20	1.092039
C11	C13	1.515500
C11	H21	1.091862
C12	H23	1.082099
C13	H24	1.091966
C13	H25	1.090029
C13	H26	1.090460
C15	H30	1.086389
C15	H29	1.089121
C15	H28	1.091385

Solvation input


CPCM Dielectric	-0.02671646Eh
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	-1031.71436289	Eh
Nuclear Repulsion	1124.55222203	Eh
Electronic Energy	-2156.26658492	Eh
One Electron Energy	-3645.34410594	Eh
Two Electron Energy	1489.07752102	Eh
Potential Energy	-2059.94019051	Eh
Kinetic Energy	1028.22582762	Eh
Virial Ratio	2.00339277
Dispersion correction	-0.013021700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88873	3.96579	0.07706
y	6.63348	-6.34169	0.29179
z	-0.09233	1.02285	0.93052
μ [Debye]			2.48648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71436289	Eh
Final Single Point Energy	-1031.72738459
CPCM Dielectric	-0.02671646	Eh
Nuclear Repulsion	1124.55222203	Eh
Dispersion correction	-0.013021700	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License