ethaboxam_CONF78_octanol

Title:	ethaboxam_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397000
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_CONF78_octanol
S	-2.015175	1.023509	0.244902
S	3.211502	1.799794	-0.956851
O	0.856906	-1.687107	0.150814
N	0.862029	0.386703	0.999497
N	-3.347495	-1.050215	-0.489227
N	-4.612473	0.905103	-0.438924
N	2.994118	-1.591256	2.839502
C	-2.081558	-1.478635	-0.274159
C	-1.188623	-0.516679	0.136706
C	-1.791122	-2.922212	-0.531664
C	2.283174	0.356098	1.240460
C	-3.476317	0.232366	-0.263501
C	0.228867	-0.671526	0.421192
C	3.111841	0.359806	-0.015956
C	-1.348003	-3.160504	-1.973487
C	-4.835290	2.274733	-0.026958
C	3.822080	-0.651282	-0.587037
C	-5.143340	2.422622	1.453773
C	4.455494	-0.260599	-1.797147
C	2.673189	-0.763789	2.110015
C	4.210870	1.037742	-2.119265
H	-1.032332	-3.292814	0.154329
H	-2.706558	-3.483682	-0.337636
H	2.508835	1.256387	1.819051
H	0.353433	1.139444	1.436735
H	-2.105704	-2.824416	-2.682314
H	-1.179033	-4.223670	-2.147486
H	-0.420150	-2.634787	-2.198060
H	-5.417468	0.342383	-0.673199
H	-3.966316	2.877131	-0.304832
H	-5.663360	2.656339	-0.622559
H	3.890631	-1.646128	-0.168740
H	-4.326061	2.060663	2.078774
H	-5.307093	3.472834	1.697663
H	-6.045303	1.871844	1.722347
H	5.061847	-0.921406	-2.399993
H	4.563509	1.588161	-2.978732

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	1.751306
S1	C12	1.737618
S2	C21	1.711919
S2	C14	1.723015
O3	C13	1.224313
N4	C11	1.441753
N4	H25	1.008199
N4	C13	1.362050
N5	C8	1.353660
N5	C12	1.308649
N6	C16	1.447498
N6	C12	1.331991
N6	H29	1.009730
N7	C20	1.148847
C8	C9	1.375319
C8	C10	1.494850
C9	C13	1.454025
C10	C15	1.527086
C10	H23	1.091292
C10	H22	1.087977
C11	H24	1.093714
C11	C14	1.505086
C11	C20	1.470505
C14	C17	1.361202
C15	H27	1.090481
C15	H26	1.090643
C15	H28	1.089827
C16	C18	1.519648
C16	H30	1.093258
C16	H31	1.089065
C17	C19	1.420638
C17	H32	1.081383
C18	H34	1.090524
C18	H33	1.090681
C18	H35	1.090425
C19	C21	1.359886
C19	H36	1.080626
C21	H37	1.079814

Solvation input


CPCM Dielectric	-0.04135882Eh
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	-1633.85510432	Eh
Nuclear Repulsion	1905.08420184	Eh
Electronic Energy	-3538.93930616	Eh
One Electron Energy	-6025.01907339	Eh
Two Electron Energy	2486.07976723	Eh
Potential Energy	-3262.72383147	Eh
Kinetic Energy	1628.86872715	Eh
Virial Ratio	2.00306125
Dispersion correction	-0.017027913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.72509	17.34001	-2.38508
y	-1.66863	5.18163	3.51300
z	-4.65613	3.94869	-0.70744
μ [Debye]			10.94162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85510432	Eh
Final Single Point Energy	-1633.87213223
CPCM Dielectric	-0.04135882	Eh
Nuclear Repulsion	1905.08420184	Eh
Dispersion correction	-0.017027913	Eh

Report data

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