ethaboxam_CONF184_water

Title:	ethaboxam_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396968
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_CONF184_water
S	-2.574716	-0.215015	-1.262901
S	3.576827	-0.383194	1.607587
O	0.199619	-0.834375	-1.974222
N	1.204081	0.476348	-0.429662
N	-2.864824	0.431274	1.213910
N	-4.871293	0.202865	0.042348
N	3.730480	2.566409	-1.294122
C	-1.528067	0.361154	0.998211
C	-1.153234	0.051158	-0.286111
C	-0.632594	0.595209	2.173737
C	2.535145	0.264901	-0.937979
C	-3.542035	0.172772	0.120094
C	0.123611	-0.152181	-0.955658
C	3.403883	-0.622013	-0.090015
C	-0.442309	2.078235	2.484641
C	-5.612949	-0.200547	-1.134866
C	4.186402	-1.646858	-0.527214
C	-7.098576	-0.011069	-0.919560
C	4.929498	-2.254256	0.520234
C	3.193270	1.560851	-1.137185
C	4.696290	-1.673325	1.727655
H	-1.086211	0.104758	3.036519
H	0.333565	0.112364	2.028039
H	2.457935	-0.198177	-1.925487
H	1.084243	1.143618	0.316622
H	0.021999	2.611844	1.653799
H	0.197386	2.201624	3.357993
H	-1.394432	2.563481	2.697210
H	-5.372755	0.330213	0.909526
H	-5.287799	0.398424	-1.990418
H	-5.402638	-1.247960	-1.376074
H	4.229680	-1.955207	-1.562804
H	-7.344885	1.033093	-0.727108
H	-7.640162	-0.324811	-1.810117
H	-7.458110	-0.610626	-0.082532
H	5.603204	-3.086857	0.379375
H	5.116162	-1.938692	2.686160

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	1.745158
S1	C12	1.731693
S2	C21	1.712323
S2	C14	1.723020
O3	C13	1.228266
N4	H25	1.008241
N4	C11	1.440426
N4	C13	1.356147
N5	C8	1.355862
N5	C12	1.312201
N6	H29	1.009792
N6	C12	1.331870
N6	C16	1.448664
N7	C20	1.150813
C8	C10	1.496167
C8	C9	1.373346
C9	C13	1.456013
C10	C15	1.527166
C10	H22	1.091194
C10	H23	1.089876
C11	H24	1.093423
C11	C20	1.467071
C11	C14	1.503451
C14	C17	1.361538
C15	H26	1.091155
C15	H28	1.089581
C15	H27	1.089577
C16	C18	1.513059
C16	H31	1.095210
C16	H30	1.093827
C17	H32	1.081387
C17	C19	1.420659
C18	H35	1.090573
C18	H34	1.088504
C18	H33	1.089945
C19	H36	1.080252
C19	C21	1.360049
C21	H37	1.079557

Solvation input


CPCM Dielectric	-0.04445489Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85150280	Eh
Nuclear Repulsion	1874.68475837	Eh
Electronic Energy	-3508.53626117	Eh
One Electron Energy	-5963.14721843	Eh
Two Electron Energy	2454.61095725	Eh
Potential Energy	-3262.70229189	Eh
Kinetic Energy	1628.85078908	Eh
Virial Ratio	2.00307009
Dispersion correction	-0.016586694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.12805	19.22857	-1.89948
y	0.98007	-1.93937	-0.95929
z	6.84474	-5.32944	1.51530
μ [Debye]			6.64007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8515028	Eh
Final Single Point Energy	-1633.8680895
CPCM Dielectric	-0.04445489	Eh
Nuclear Repulsion	1874.68475837	Eh
Dispersion correction	-0.016586694	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License