ethaboxam_CONF159_octanol

Title:	ethaboxam_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397051
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_CONF159_octanol
S	-2.389757	0.318579	1.099285
S	3.344769	0.803590	1.577340
O	0.190934	-0.885961	1.637866
N	1.046355	-0.886046	-0.454134
N	-3.099691	0.225241	-1.374775
N	-4.726600	1.118353	0.027298
N	3.310648	-3.043893	-1.690797
C	-1.833341	-0.253265	-1.331713
C	-1.250465	-0.267377	-0.087982
C	-1.236557	-0.703894	-2.627904
C	2.363538	-1.276697	-0.011742
C	-3.525794	0.579254	-0.186133
C	0.035062	-0.700932	0.436567
C	3.310680	-0.118211	0.125203
C	-0.664314	0.459421	-3.435210
C	-5.302979	1.371031	1.330169
C	4.154958	0.399967	-0.809811
C	-5.946385	0.147463	1.961105
C	4.841935	1.552854	-0.346384
C	2.901635	-2.265831	-0.951207
C	4.499845	1.885875	0.926748
H	-0.477244	-1.469155	-2.466345
H	-2.030302	-1.180774	-3.205685
H	2.256594	-1.790976	0.947032
H	0.998744	-0.439922	-1.358010
H	-0.270564	0.103974	-4.387537
H	0.146635	0.966096	-2.908684
H	-1.432456	1.203325	-3.647509
H	-5.336978	1.152741	-0.776452
H	-4.532517	1.784482	1.986045
H	-6.042962	2.160685	1.206066
H	4.290183	-0.025481	-1.794994
H	-6.755367	-0.234164	1.337421
H	-5.227072	-0.658015	2.114085
H	-6.366985	0.405707	2.933526
H	5.559099	2.105332	-0.935818
H	4.868773	2.709751	1.519240

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	1.746692
S1	C12	1.735175
S2	C21	1.711377
S2	C14	1.720343
O3	C13	1.225419
N4	C11	1.443361
N4	H25	1.009101
N4	C13	1.360268
N5	C8	1.354424
N5	C12	1.311396
N6	C16	1.446904
N6	H29	1.009831
N6	C12	1.333460
N7	C20	1.148767
C8	C9	1.373612
C8	C10	1.496439
C9	C13	1.454545
C10	H22	1.090083
C10	H23	1.091456
C10	C15	1.527255
C11	H24	1.093237
C11	C14	1.502638
C11	C20	1.466468
C14	C17	1.362191
C15	H28	1.090186
C15	H27	1.091599
C15	H26	1.090096
C16	H30	1.093036
C16	H31	1.089280
C16	C18	1.519595
C17	H32	1.081609
C17	C19	1.419806
C18	H35	1.090503
C18	H34	1.090692
C18	H33	1.090446
C19	C21	1.359704
C19	H36	1.080272
C21	H37	1.079781

Solvation input


CPCM Dielectric	-0.03678784Eh
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	-1633.85748344	Eh
Nuclear Repulsion	1887.78806614	Eh
Electronic Energy	-3521.64554958	Eh
One Electron Energy	-5989.55846368	Eh
Two Electron Energy	2467.91291409	Eh
Potential Energy	-3262.72927158	Eh
Kinetic Energy	1628.87178814	Eh
Virial Ratio	2.00306083
Dispersion correction	-0.016884695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.79952	17.09350	-1.70602
y	6.21328	-3.92717	2.28611
z	-8.61934	8.14684	-0.47251
μ [Debye]			7.34929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85748344	Eh
Final Single Point Energy	-1633.87436814
CPCM Dielectric	-0.03678784	Eh
Nuclear Repulsion	1887.78806614	Eh
Dispersion correction	-0.016884695	Eh

Report data

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