Ethiofencarb_CONF108_octanol

Title:	Ethiofencarb_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384270
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_CONF108_octanol
S	-1.236241	2.178335	0.572154
O	0.708561	-0.594750	0.680327
O	1.683316	-1.527030	-1.133794
N	2.879268	-0.307386	0.361510
C	-1.410588	-0.353830	-0.394835
C	-1.066446	1.033137	-0.838421
C	-0.511921	-1.130645	0.331770
C	-2.666216	-0.894109	-0.658537
C	-0.831967	-2.407137	0.758872
C	-3.005394	-2.169972	-0.232948
C	-0.164551	3.540057	0.030010
C	-2.086426	-2.928446	0.476890
C	1.316373	3.227146	0.119877
C	1.766192	-0.862829	-0.124156
C	4.136709	-0.398196	-0.340233
H	-0.047393	1.089780	-1.222754
H	-1.733329	1.343207	-1.643556
H	-3.385099	-0.302870	-1.213019
H	-0.107143	-2.985079	1.318790
H	-0.447114	3.836329	-0.982112
H	-0.416843	4.379563	0.680764
H	-3.986908	-2.568686	-0.453618
H	-2.340784	-3.925450	0.811865
H	1.598030	2.393728	-0.524305
H	1.902936	4.092398	-0.196400
H	1.605782	2.980445	1.141304
H	2.813937	0.290304	1.170179
H	4.916366	0.001838	0.302351
H	4.134717	0.172987	-1.270413
H	4.388721	-1.432828	-0.569554

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	1.824837
S1	C11	1.815689
O2	C14	1.355597
O2	C7	1.377771
O3	C14	1.211363
N4	C14	1.335413
N4	C15	1.442861
N4	H27	1.007694
C5	C6	1.496289
C5	C7	1.392479
C5	C8	1.392136
C6	H17	1.090467
C6	H16	1.090591
C7	C9	1.383574
C8	C10	1.387081
C8	H18	1.083424
C9	H19	1.083003
C9	C12	1.387424
C10	H22	1.082145
C10	C12	1.386959
C11	H21	1.091743
C11	H20	1.091792
C11	C13	1.516287
C12	H23	1.082092
C13	H26	1.089923
C13	H24	1.090361
C13	H25	1.092130
C15	H29	1.091553
C15	H30	1.089294
C15	H28	1.086649

Solvation input


CPCM Dielectric	-0.02825906Eh
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	-1031.71341020	Eh
Nuclear Repulsion	1127.87720927	Eh
Electronic Energy	-2159.59061948	Eh
One Electron Energy	-3651.87568518	Eh
Two Electron Energy	1492.28506571	Eh
Potential Energy	-2059.93853158	Eh
Kinetic Energy	1028.22512137	Eh
Virial Ratio	2.00339253
Dispersion correction	-0.013151594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.83345	-7.74992	1.08353
y	8.63731	-7.52057	1.11674
z	-2.69599	3.02751	0.33152
μ [Debye]			4.04382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.7134102	Eh
Final Single Point Energy	-1031.7265618
CPCM Dielectric	-0.02825906	Eh
Nuclear Repulsion	1127.87720927	Eh
Dispersion correction	-0.013151594	Eh

Report data

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