Ethiofencarb_CONF87_octanol

Title:	Ethiofencarb_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384237
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_CONF87_octanol
S	-1.210082	2.468907	-0.293661
O	0.836227	-1.187409	-0.964563
O	1.786545	-0.887522	1.068554
N	3.002047	-0.757728	-0.841529
C	-1.344030	-0.296591	-0.591234
C	-1.005298	0.977488	-1.311671
C	-0.419312	-1.319039	-0.409140
C	-2.630367	-0.496126	-0.088418
C	-0.747827	-2.494882	0.251973
C	-2.974239	-1.661071	0.573926
C	0.077512	2.206515	0.959148
C	-2.028580	-2.665060	0.746774
C	0.050735	3.346865	1.959156
C	1.882263	-0.937898	-0.138186
C	4.273796	-0.538642	-0.196155
H	0.002663	0.961200	-1.723832
H	-1.684317	1.117838	-2.155596
H	-3.368550	0.286650	-0.215315
H	-0.006337	-3.275999	0.364742
H	-0.101196	1.257858	1.466707
H	1.051135	2.148815	0.468723
H	-3.980162	-1.790100	0.951626
H	-2.288439	-3.580251	1.262459
H	0.240821	4.309008	1.482156
H	-0.909194	3.407078	2.473189
H	0.821380	3.194439	2.715750
H	2.973516	-0.854064	-1.844044
H	4.221680	0.281375	0.518983
H	5.002282	-0.273452	-0.957323
H	4.631338	-1.429600	0.322790

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	1.817309
S1	C11	1.815566
O2	C14	1.356225
O2	C7	1.379202
O3	C14	1.211578
N4	C15	1.442862
N4	H27	1.007537
N4	C14	1.334567
C5	C8	1.395457
C5	C6	1.502347
C5	C7	1.390562
C6	H16	1.089095
C6	H17	1.092234
C7	C9	1.388380
C8	H18	1.083400
C8	C10	1.383490
C9	H19	1.082898
C9	C12	1.383516
C10	H22	1.082214
C10	C12	1.390015
C11	H21	1.091690
C11	C13	1.516948
C11	H20	1.090643
C12	H23	1.082142
C13	H24	1.090587
C13	H26	1.090670
C13	H25	1.090559
C15	H29	1.086460
C15	H30	1.091305
C15	H28	1.089296

Solvation input


CPCM Dielectric	-0.02511552Eh
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	-1031.71407669	Eh
Nuclear Repulsion	1125.70903914	Eh
Electronic Energy	-2157.42311583	Eh
One Electron Energy	-3647.56407465	Eh
Two Electron Energy	1490.14095882	Eh
Potential Energy	-2059.92882220	Eh
Kinetic Energy	1028.21474551	Eh
Virial Ratio	2.00340331
Dispersion correction	-0.013074982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69857	-5.50291	1.19567
y	5.63788	-6.14420	-0.50632
z	4.39884	-5.62084	-1.22200
μ [Debye]			4.53215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71407669	Eh
Final Single Point Energy	-1031.72715167
CPCM Dielectric	-0.02511552	Eh
Nuclear Repulsion	1125.70903914	Eh
Dispersion correction	-0.013074982	Eh

Report data

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