Ethiofencarb_CONF96_octanol

Title:	Ethiofencarb_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384236
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_CONF96_octanol
S	-1.293685	2.526271	-0.397607
O	1.046727	-0.550573	0.427662
O	1.744915	-2.010736	-1.151819
N	3.185376	-0.577619	-0.142127
C	-1.138950	-0.242654	-0.489184
C	-0.724988	1.002308	-1.214332
C	-0.255662	-0.984333	0.286853
C	-2.462582	-0.678935	-0.551226
C	-0.659040	-2.121114	0.972000
C	-2.881334	-1.812946	0.122475
C	-0.359795	2.469458	1.158588
C	-1.977057	-2.536171	0.890866
C	-0.682072	3.703129	1.981583
C	1.988728	-1.126431	-0.361457
C	4.370343	-1.054224	-0.813874
H	0.351377	1.059254	-1.373710
H	-1.188057	1.026419	-2.202259
H	-3.172044	-0.114917	-1.145327
H	0.056559	-2.669438	1.572108
H	-0.627306	1.568729	1.713462
H	0.708171	2.426614	0.938694
H	-3.913158	-2.131695	0.052662
H	-2.296264	-3.421856	1.424379
H	-0.402506	4.620013	1.461601
H	-1.744237	3.760304	2.222218
H	-0.131925	3.674603	2.922834
H	3.281712	0.117142	0.581136
H	5.187549	-0.375017	-0.587578
H	4.235201	-1.069685	-1.894793
H	4.656812	-2.054730	-0.485381

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	1.815798
S1	C6	1.820143
O2	C14	1.357088
O2	C7	1.379925
O3	C14	1.210831
N4	H27	1.007513
N4	C14	1.334641
N4	C15	1.443102
C5	C8	1.395060
C5	C6	1.499045
C5	C7	1.390151
C6	H17	1.091336
C6	H16	1.089590
C7	C9	1.387232
C8	H18	1.083701
C8	C10	1.383910
C9	C12	1.384205
C9	H19	1.082992
C10	C12	1.389675
C10	H22	1.082190
C11	H21	1.091211
C11	C13	1.517606
C11	H20	1.091220
C12	H23	1.082112
C13	H24	1.090511
C13	H25	1.090582
C13	H26	1.090609
C15	H30	1.091322
C15	H29	1.089444
C15	H28	1.086443

Solvation input


CPCM Dielectric	-0.02704614Eh
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	-1031.71445223	Eh
Nuclear Repulsion	1115.40687789	Eh
Electronic Energy	-2147.12133012	Eh
One Electron Energy	-3626.75677648	Eh
Two Electron Energy	1479.63544635	Eh
Potential Energy	-2059.93221070	Eh
Kinetic Energy	1028.21775847	Eh
Virial Ratio	2.00340073
Dispersion correction	-0.012534592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07600	-3.75699	1.31901
y	6.04424	-5.51408	0.53016
z	4.70817	-3.57220	1.13596
μ [Debye]			4.62528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71445223	Eh
Final Single Point Energy	-1031.72698682
CPCM Dielectric	-0.02704614	Eh
Nuclear Repulsion	1115.40687789	Eh
Dispersion correction	-0.012534592	Eh

Report data

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