ethaboxam_CONF179_octanol

Title:	ethaboxam_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397046
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_CONF179_octanol
S	-2.615101	-0.885656	-1.443397
S	3.735671	0.909084	1.145612
O	0.199725	-1.638153	-1.880831
N	1.124994	0.120700	-0.799699
N	-2.959365	0.442879	0.732570
N	-4.951154	-0.199665	-0.304884
N	3.474105	1.615796	-2.729120
C	-1.616164	0.349163	0.560577
C	-1.216850	-0.309129	-0.575639
C	-0.742576	0.883486	1.658441
C	2.487859	-0.207740	-1.128435
C	-3.617566	-0.142083	-0.236977
C	0.079926	-0.676966	-1.131958
C	3.353172	-0.393277	0.083303
C	-0.012914	-0.219670	2.422034
C	-5.809855	0.559066	0.585984
C	3.875742	-1.567090	0.533341
C	-5.957392	2.018507	0.187837
C	4.595195	-1.416132	1.748352
C	3.043312	0.811879	-2.030304
C	4.598542	-0.132071	2.195907
H	-0.025781	1.619123	1.284547
H	-1.387074	1.431830	2.345824
H	2.482416	-1.150309	-1.681832
H	0.958062	0.972709	-0.288200
H	0.665065	-0.785549	1.783288
H	-0.721075	-0.922921	2.861576
H	0.578140	0.207783	3.232556
H	-5.372958	-0.564726	-1.143946
H	-6.782285	0.067235	0.582126
H	-5.418854	0.477240	1.599702
H	3.749907	-2.506552	0.012495
H	-4.998852	2.538191	0.211588
H	-6.373624	2.114916	-0.816159
H	-6.630069	2.529277	0.878372
H	5.088493	-2.227955	2.263300
H	5.069000	0.262353	3.084260

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	C12	1.735882
S1	C9	1.743701
S2	C21	1.712212
S2	C14	1.723644
O3	C13	1.224354
N4	C11	1.439910
N4	H25	1.007679
N4	C13	1.356036
N5	C12	1.309744
N5	C8	1.357407
N6	C12	1.336557
N6	H29	1.007578
N6	C16	1.451443
N7	C20	1.149003
C8	C9	1.372511
C8	C10	1.501320
C9	C13	1.458226
C10	C15	1.527231
C10	H22	1.093048
C10	H23	1.090208
C11	C20	1.470210
C11	C14	1.500500
C11	H24	1.093030
C14	C17	1.361415
C15	H26	1.089895
C15	H28	1.090416
C15	H27	1.090528
C16	H31	1.089588
C16	C18	1.519953
C16	H30	1.089740
C17	C19	1.420089
C17	H32	1.081528
C18	H35	1.090972
C18	H34	1.091124
C18	H33	1.090612
C19	H36	1.080542
C19	C21	1.359827
C21	H37	1.079848

Solvation input


CPCM Dielectric	-0.03767708Eh
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	-1633.85436668	Eh
Nuclear Repulsion	1894.32058279	Eh
Electronic Energy	-3528.17494947	Eh
One Electron Energy	-6002.43692819	Eh
Two Electron Energy	2474.26197872	Eh
Potential Energy	-3262.71984812	Eh
Kinetic Energy	1628.86548144	Eh
Virial Ratio	2.00306280
Dispersion correction	-0.018190433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.46347	16.75989	-1.70357
y	3.74800	-3.85782	-0.10982
z	15.55533	-13.23862	2.31671
μ [Debye]			7.31462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85436668	Eh
Final Single Point Energy	-1633.87255711
CPCM Dielectric	-0.03767708	Eh
Nuclear Repulsion	1894.32058279	Eh
Dispersion correction	-0.018190433	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License