Ethiofencarb_CONF78_octanol

Title:	Ethiofencarb_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384239
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_CONF78_octanol
S	-0.192071	2.460922	0.070480
O	1.083114	-0.527155	-0.457904
O	1.866905	-2.228057	0.811880
N	3.265614	-0.754947	-0.202233
C	-1.038257	-0.141162	0.536994
C	-0.520739	1.086566	1.217940
C	-0.219617	-0.927093	-0.269739
C	-2.373872	-0.515423	0.662079
C	-0.699721	-2.049387	-0.922188
C	-2.871289	-1.638409	0.016856
C	-1.874587	2.825184	-0.503603
C	-2.032653	-2.405641	-0.778008
C	-1.829977	3.960911	-1.508959
C	2.070403	-1.257642	0.116524
C	4.489002	-1.303595	0.327995
H	-1.228655	1.420614	1.978616
H	0.424971	0.898428	1.729932
H	-3.029796	0.084418	1.281956
H	-0.039521	-2.635176	-1.549680
H	-2.303326	1.933270	-0.963671
H	-2.500041	3.092870	0.350304
H	-3.912535	-1.909922	0.131731
H	-2.410828	-3.281919	-1.287874
H	-1.429736	4.874895	-1.068864
H	-1.218920	3.705589	-2.375386
H	-2.836410	4.179381	-1.867781
H	3.308029	0.098395	-0.736234
H	5.321815	-0.902272	-0.243126
H	4.508816	-2.388024	0.231405
H	4.638027	-1.046227	1.378178

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	1.820314
S1	C11	1.814695
O2	C14	1.355846
O2	C7	1.375669
O3	C14	1.211048
N4	H27	1.007546
N4	C14	1.335229
N4	C15	1.441816
C5	C8	1.392690
C5	C6	1.496271
C5	C7	1.392364
C6	H17	1.091741
C6	H16	1.091495
C7	C9	1.384100
C8	H18	1.083648
C8	C10	1.387384
C9	H19	1.082940
C9	C12	1.387232
C10	H22	1.082178
C10	C12	1.386998
C11	H20	1.091325
C11	H21	1.091790
C11	C13	1.517434
C12	H23	1.082055
C13	H24	1.090524
C13	H25	1.090539
C13	H26	1.090591
C15	H28	1.086654
C15	H29	1.088902
C15	H30	1.091481

Solvation input


CPCM Dielectric	-0.02654809Eh
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	-1031.71416896	Eh
Nuclear Repulsion	1112.32084894	Eh
Electronic Energy	-2144.03501790	Eh
One Electron Energy	-3620.82369918	Eh
Two Electron Energy	1476.78868127	Eh
Potential Energy	-2059.94550288	Eh
Kinetic Energy	1028.23133392	Eh
Virial Ratio	2.00338721
Dispersion correction	-0.012104155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54598	2.49462	-0.05136
y	7.25489	-6.38505	0.86984
z	-2.12207	1.57062	-0.55145
μ [Debye]			2.62107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71416896	Eh
Final Single Point Energy	-1031.72627312
CPCM Dielectric	-0.02654809	Eh
Nuclear Repulsion	1112.32084894	Eh
Dispersion correction	-0.012104155	Eh

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