Ethiofencarb_CONF125_octanol

Title:	Ethiofencarb_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384265
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_CONF125_octanol
S	-0.878714	2.152321	0.996668
O	0.932964	-0.800088	0.634725
O	1.737020	-1.810310	-1.221253
N	3.118235	-0.805053	0.269838
C	-1.202479	-0.221930	-0.255065
C	-0.750484	1.176879	-0.537914
C	-0.351864	-1.170700	0.303374
C	-2.519853	-0.600024	-0.505357
C	-0.778272	-2.460209	0.575796
C	-2.963585	-1.884916	-0.236348
C	-0.226023	3.747569	0.426647
C	-2.089575	-2.817896	0.304514
C	-1.153251	4.500068	-0.507218
C	1.929907	-1.191850	-0.198092
C	4.337342	-1.084542	-0.449940
H	0.278379	1.210329	-0.900183
H	-1.385714	1.614969	-1.307837
H	-3.201574	0.128752	-0.927257
H	-0.090248	-3.176244	1.008035
H	-0.049144	4.326086	1.335463
H	0.750493	3.583336	-0.033994
H	-3.989645	-2.156842	-0.446648
H	-2.425813	-3.824291	0.516842
H	-0.707655	5.455626	-0.791658
H	-1.345615	3.945689	-1.426255
H	-2.111509	4.705256	-0.030123
H	3.162054	-0.269263	1.121843
H	5.176342	-0.770061	0.164192
H	4.388497	-0.545419	-1.397034
H	4.448525	-2.149633	-0.651716

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	1.822875
S1	C11	1.815419
O2	C7	1.377654
O2	C14	1.356819
O3	C14	1.211015
N4	C14	1.334426
N4	C15	1.443058
N4	H27	1.007424
C5	C7	1.391246
C5	C8	1.393225
C5	C6	1.496987
C6	H17	1.090056
C6	H16	1.091291
C7	C9	1.385233
C8	H18	1.083447
C8	C10	1.385717
C9	C12	1.386019
C9	H19	1.083011
C10	C12	1.388120
C10	H22	1.082113
C11	H20	1.091748
C11	H21	1.092129
C11	C13	1.515952
C12	H23	1.082114
C13	H26	1.089945
C13	H25	1.090399
C13	H24	1.092041
C15	H28	1.086268
C15	H30	1.089722
C15	H29	1.090989

Solvation input


CPCM Dielectric	-0.02832130Eh
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	-1031.71398352	Eh
Nuclear Repulsion	1103.64242155	Eh
Electronic Energy	-2135.35640507	Eh
One Electron Energy	-3603.54551903	Eh
Two Electron Energy	1468.18911396	Eh
Potential Energy	-2059.93953244	Eh
Kinetic Energy	1028.22554892	Eh
Virial Ratio	2.00339267
Dispersion correction	-0.011644691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.30886	-2.28619	1.02267
y	10.97468	-9.86999	1.10469
z	-4.16849	4.47787	0.30938
μ [Debye]			3.90637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71398352	Eh
Final Single Point Energy	-1031.72562821
CPCM Dielectric	-0.0283213	Eh
Nuclear Repulsion	1103.64242155	Eh
Dispersion correction	-0.011644691	Eh

Report data

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