ethaboxam_CONF122_octanol

Title:	ethaboxam_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397060
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF122_octanol
S	-2.659948	-0.224616	-1.256116
S	3.210550	-0.865104	1.533149
O	0.112178	-0.628557	-2.081487
N	1.131386	0.346549	-0.307585
N	-2.938792	0.014469	1.292835
N	-4.956145	-0.160504	0.146135
N	3.354062	2.758747	-1.166706
C	-1.603968	0.019984	1.061329
C	-1.234462	-0.075526	-0.257933
C	-0.705994	0.112556	2.254951
C	2.441132	0.318268	-0.903714
C	-3.623972	-0.101619	0.181107
C	0.039582	-0.150137	-0.957602
C	3.438957	-0.506922	-0.132290
C	-0.517082	1.549166	2.738726
C	-5.756169	-0.085643	-1.057705
C	4.615080	-1.015351	-0.592429
C	-5.981297	1.334902	-1.549706
C	5.342914	-1.703004	0.414477
C	2.947204	1.688756	-1.062053
C	4.702511	-1.699255	1.614759
H	-1.160323	-0.475132	3.054565
H	0.259017	-0.349737	2.048529
H	2.350749	-0.101031	-1.909650
H	0.986628	0.987666	0.457826
H	0.117715	1.570240	3.624650
H	-1.472186	2.005027	3.000369
H	-0.049563	2.181788	1.981505
H	-5.419102	-0.013270	1.031238
H	-5.290016	-0.696178	-1.835454
H	-6.710983	-0.562294	-0.839429
H	4.951206	-0.901587	-1.614217
H	-6.595842	1.326907	-2.450558
H	-6.498875	1.930587	-0.796816
H	-5.042720	1.835093	-1.791845
H	6.295647	-2.185472	0.249079
H	5.018851	-2.157231	2.540160

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	C9	1.746599
S1	C12	1.734958
S2	C21	1.711261
S2	C14	1.718764
O3	C13	1.223631
N4	C11	1.439307
N4	H25	1.008881
N4	C13	1.364278
N5	C8	1.354762
N5	C12	1.311063
N6	C12	1.333932
N6	H29	1.009661
N6	C16	1.447368
N7	C20	1.149507
C8	C10	1.496549
C8	C9	1.373357
C9	C13	1.455435
C10	C15	1.527604
C10	H22	1.091409
C10	H23	1.089757
C11	C20	1.469496
C11	H24	1.093567
C11	C14	1.507212
C14	C17	1.361431
C15	H28	1.091865
C15	H27	1.090179
C15	H26	1.090079
C16	H30	1.093135
C16	H31	1.089271
C16	C18	1.520097
C17	H32	1.081653
C17	C19	1.420024
C18	H35	1.090756
C18	H34	1.090675
C18	H33	1.090534
C19	H36	1.080663
C19	C21	1.360444
C21	H37	1.079898

Solvation input


CPCM Dielectric	-0.03725744Eh
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	-1633.85482607	Eh
Nuclear Repulsion	1888.45242478	Eh
Electronic Energy	-3522.30725085	Eh
One Electron Energy	-5990.65126314	Eh
Two Electron Energy	2468.34401229	Eh
Potential Energy	-3262.70922441	Eh
Kinetic Energy	1628.85439834	Eh
Virial Ratio	2.00306990
Dispersion correction	-0.017148878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.28479	15.60914	-1.67565
y	4.29697	-5.08420	-0.78724
z	6.15652	-4.75454	1.40197
μ [Debye]			5.90281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85482607	Eh
Final Single Point Energy	-1633.87197495
CPCM Dielectric	-0.03725744	Eh
Nuclear Repulsion	1888.45242478	Eh
Dispersion correction	-0.017148878	Eh

Report data

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