ethaboxam_CONF128_octanol

Title:	ethaboxam_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397056
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_CONF128_octanol
S	-2.361851	0.133185	1.327988
S	3.724208	1.031216	-0.961197
O	0.289422	-0.845377	1.681495
N	1.052404	-0.840977	-0.439764
N	-3.132337	0.400545	-1.113852
N	-4.764701	0.963058	0.444302
N	3.321456	-2.876846	-1.884076
C	-1.846208	-0.017430	-1.173408
C	-1.231142	-0.209524	0.040387
C	-1.256339	-0.187993	-2.538650
C	2.371282	-1.271322	-0.049381
C	-3.542581	0.532749	0.125823
C	0.080556	-0.649605	0.488721
C	3.342912	-0.158994	0.225322
C	-0.605022	1.096941	-3.048209
C	-5.321880	0.950992	1.779676
C	4.030835	0.055844	1.379711
C	-5.880808	-0.399370	2.197133
C	4.874647	1.196356	1.310939
C	2.894315	-2.178084	-1.078110
C	4.807034	1.820588	0.104972
H	-0.548377	-1.017960	-2.565688
H	-2.066087	-0.469511	-3.213252
H	2.283846	-1.860055	0.867800
H	0.924176	-0.525159	-1.387717
H	-1.329157	1.911222	-3.084238
H	-0.214428	0.952207	-4.055623
H	0.222234	1.420351	-2.414003
H	-5.404139	1.061939	-0.330714
H	-4.559636	1.289088	2.486064
H	-6.107249	1.705599	1.806715
H	3.936698	-0.581105	2.248429
H	-5.115007	-1.176012	2.192240
H	-6.287007	-0.339340	3.207409
H	-6.685629	-0.712287	1.531179
H	5.501312	1.535683	2.123032
H	5.334587	2.706857	-0.215258

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	1.747532
S1	C12	1.731755
S2	C14	1.723315
S2	C21	1.712407
O3	C13	1.226646
N4	C11	1.441192
N4	H25	1.007372
N4	C13	1.357644
N5	C12	1.312468
N5	C8	1.353654
N6	C16	1.447003
N6	H29	1.009608
N6	C12	1.334231
N7	C20	1.149043
C8	C10	1.496971
C8	C9	1.374229
C9	C13	1.454382
C10	H22	1.091232
C10	H23	1.090886
C10	C15	1.528044
C11	C14	1.502265
C11	H24	1.093377
C11	C20	1.467673
C14	C17	1.360885
C15	H26	1.090286
C15	H28	1.091404
C15	H27	1.090135
C16	H30	1.092844
C16	H31	1.089480
C16	C18	1.519917
C17	C19	1.420393
C17	H32	1.081313
C18	H33	1.090710
C18	H34	1.090531
C18	H35	1.090481
C19	C21	1.359630
C19	H36	1.080438
C21	H37	1.079969

Solvation input


CPCM Dielectric	-0.03740829Eh
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	-1633.85639160	Eh
Nuclear Repulsion	1886.59949492	Eh
Electronic Energy	-3520.45588652	Eh
One Electron Energy	-5987.23543317	Eh
Two Electron Energy	2466.77954666	Eh
Potential Energy	-3262.72550402	Eh
Kinetic Energy	1628.86911242	Eh
Virial Ratio	2.00306180
Dispersion correction	-0.016940058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.45469	17.64414	-1.81055
y	5.30165	-3.49684	1.80481
z	-0.43337	0.74926	0.31589
μ [Debye]			6.54739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8563916	Eh
Final Single Point Energy	-1633.87333165
CPCM Dielectric	-0.03740829	Eh
Nuclear Repulsion	1886.59949492	Eh
Dispersion correction	-0.016940058	Eh

Report data

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