ethaboxam_CONF189_water

Title:	ethaboxam_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396964
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_CONF189_water
S	-2.232477	0.066339	1.366694
S	3.471239	1.010466	-1.066479
O	0.450885	-0.792997	1.717796
N	1.094781	-1.165737	-0.408984
N	-3.059907	0.207381	-1.070255
N	-4.641704	0.856342	0.515900
N	3.592732	-2.955545	-1.788440
C	-1.782031	-0.232914	-1.135356
C	-1.142127	-0.375083	0.075260
C	-1.213794	-0.468046	-2.500228
C	2.462686	-1.403699	-0.011680
C	-3.435697	0.410871	0.173678
C	0.179668	-0.781465	0.517727
C	3.284199	-0.161246	0.182888
C	-0.467570	0.755493	-3.032055
C	-5.096779	0.974537	1.886182
C	3.963020	0.200296	1.305669
C	-6.464356	1.620321	1.941225
C	4.645263	1.437850	1.158232
C	3.088427	-2.279222	-1.006209
C	4.465087	1.988048	-0.072475
H	-0.572981	-1.351054	-2.520436
H	-2.043051	-0.697253	-3.169631
H	2.469142	-1.952540	0.933625
H	0.929461	-0.977404	-1.385439
H	-0.067196	0.553531	-4.025170
H	0.365585	1.042588	-2.389289
H	-1.134037	1.614393	-3.108264
H	-5.316781	0.957776	-0.228374
H	-5.129837	-0.011438	2.360517
H	-4.383931	1.580573	2.452750
H	3.976153	-0.399376	2.205108
H	-7.199965	1.041399	1.381602
H	-6.802064	1.676818	2.974680
H	-6.443835	2.632823	1.538380
H	5.239164	1.897456	1.934675
H	4.860561	2.918779	-0.450499

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	1.746860
S1	C12	1.729083
S2	C14	1.723024
S2	C21	1.712146
O3	C13	1.230389
N4	C11	1.444175
N4	H25	1.008099
N4	C13	1.357899
N5	C12	1.315293
N5	C8	1.353168
N6	C16	1.448702
N6	H29	1.009931
N6	C12	1.330418
N7	C20	1.150488
C8	C10	1.497016
C8	C9	1.376692
C9	C13	1.451918
C10	C15	1.528639
C10	H22	1.091216
C10	H23	1.090093
C11	C14	1.502142
C11	H24	1.093101
C11	C20	1.465326
C14	C17	1.360936
C15	H27	1.090742
C15	H26	1.089663
C15	H28	1.089814
C16	C18	1.513385
C16	H31	1.093815
C16	H30	1.094638
C17	C19	1.420821
C17	H32	1.081096
C18	H34	1.088700
C18	H35	1.089892
C18	H33	1.090619
C19	C21	1.360081
C19	H36	1.080194
C21	H37	1.079612

Solvation input


CPCM Dielectric	-0.04416680Eh
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	-1633.85214166	Eh
Nuclear Repulsion	1890.90172379	Eh
Electronic Energy	-3524.75386545	Eh
One Electron Energy	-5995.91903757	Eh
Two Electron Energy	2471.16517211	Eh
Potential Energy	-3262.71015208	Eh
Kinetic Energy	1628.85801042	Eh
Virial Ratio	2.00306603
Dispersion correction	-0.016956945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.60038	18.48793	-2.11245
y	9.35495	-7.52744	1.82751
z	-0.97344	1.18351	0.21008
μ [Debye]			7.11992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85214166	Eh
Final Single Point Energy	-1633.86909861
CPCM Dielectric	-0.0441668	Eh
Nuclear Repulsion	1890.90172379	Eh
Dispersion correction	-0.016956945	Eh

Report data

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