Ethiofencarb_CONF16_octanol

Title:	Ethiofencarb_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384259
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_CONF16_octanol
S	0.318714	2.049074	-0.374665
O	0.761649	-1.133265	-0.983121
O	1.747420	-0.995908	1.051459
N	2.936848	-0.746718	-0.864437
C	-1.362718	-0.169482	-0.550429
C	-0.960485	1.091679	-1.249948
C	-0.485339	-1.242297	-0.412751
C	-2.638797	-0.305958	-0.010007
C	-0.856796	-2.412910	0.225176
C	-3.024829	-1.468743	0.641924
C	-0.504990	2.365539	1.209852
C	-2.133883	-2.525343	0.755691
C	-1.683784	3.313184	1.120124
C	1.822803	-0.947136	-0.155660
C	4.194353	-0.453964	-0.221354
H	-0.530161	0.884231	-2.231591
H	-1.836272	1.718338	-1.419951
H	-3.339371	0.515225	-0.104351
H	-0.157051	-3.236130	0.297376
H	-0.792780	1.413377	1.659919
H	0.273829	2.785192	1.849536
H	-4.022098	-1.550112	1.054109
H	-2.427558	-3.438689	1.256313
H	-2.110813	3.477402	2.111675
H	-1.384290	4.281581	0.719254
H	-2.479256	2.918718	0.487016
H	2.862636	-0.619143	-1.861142
H	4.205780	0.536637	0.237855
H	4.980076	-0.490839	-0.971467
H	4.427233	-1.193533	0.543254

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	1.813652
S1	C6	1.821833
O2	C14	1.358449
O2	C7	1.375569
O3	C14	1.210453
N4	H27	1.007573
N4	C14	1.335526
N4	C15	1.442421
C5	C8	1.392501
C5	C6	1.497213
C5	C7	1.392724
C6	H16	1.091713
C6	H17	1.090232
C7	C9	1.383931
C8	H18	1.083534
C8	C10	1.387841
C9	C12	1.387458
C9	H19	1.082842
C10	H22	1.082157
C10	C12	1.386770
C11	H21	1.091725
C11	C13	1.515136
C11	H20	1.091786
C12	H23	1.082159
C13	H25	1.090040
C13	H24	1.092014
C13	H26	1.090507
C15	H28	1.091922
C15	H29	1.086918
C15	H30	1.088954

Solvation input


CPCM Dielectric	-0.02624563Eh
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	-1031.71497746	Eh
Nuclear Repulsion	1146.43631724	Eh
Electronic Energy	-2178.15129470	Eh
One Electron Energy	-3689.39859697	Eh
Two Electron Energy	1511.24730227	Eh
Potential Energy	-2059.94336198	Eh
Kinetic Energy	1028.22838452	Eh
Virial Ratio	2.00339087
Dispersion correction	-0.013660332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98269	1.75028	-0.23240
y	7.65379	-7.44524	0.20855
z	3.60580	-4.62344	-1.01765
μ [Debye]			2.70568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71497746	Eh
Final Single Point Energy	-1031.72863779
CPCM Dielectric	-0.02624563	Eh
Nuclear Repulsion	1146.43631724	Eh
Dispersion correction	-0.013660332	Eh

Report data

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