ethaboxam_CONF257_octanol

Title:	ethaboxam_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397021
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_CONF257_octanol
S	-2.606633	0.294914	-1.262639
S	3.497881	-2.076993	0.575397
O	0.058916	-0.283515	-2.224416
N	1.253096	0.221902	-0.378441
N	-2.794730	0.475395	1.300733
N	-4.832697	0.655476	0.184057
N	3.339865	2.154153	-2.256366
C	-1.478440	0.323332	1.036182
C	-1.153199	0.226321	-0.298023
C	-0.520681	0.256937	2.189914
C	2.523592	-0.006416	-1.018402
C	-3.511128	0.493079	0.200385
C	0.080292	0.034707	-1.040014
C	3.543827	-0.460152	-0.015544
C	-1.172387	-0.071740	3.524229
C	-5.642182	0.572354	-1.012224
C	4.514492	0.265827	0.604939
C	-7.068532	0.989953	-0.723657
C	5.235829	-0.493811	1.564800
C	2.992672	1.203794	-1.712044
C	4.791402	-1.775462	1.655602
H	0.251036	-0.486481	1.978186
H	-0.000479	1.217750	2.273638
H	2.387276	-0.767532	-1.792131
H	1.275880	0.700686	0.508955
H	-0.406571	-0.136043	4.297461
H	-1.691984	-1.029284	3.493254
H	-1.888289	0.690004	3.828343
H	-5.291746	0.687608	1.083119
H	-5.220849	1.229610	-1.778930
H	-5.624466	-0.445726	-1.415765
H	4.714144	1.307068	0.389886
H	-7.667578	0.902997	-1.628982
H	-7.524609	0.355262	0.037795
H	-7.118547	2.024988	-0.384550
H	6.046128	-0.099706	2.161001
H	5.156405	-2.562287	2.299084

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	1.731421
S1	C9	1.745755
S2	C14	1.722062
S2	C21	1.712005
O3	C13	1.226593
N4	C11	1.440777
N4	C13	1.359482
N4	H25	1.008576
N5	C12	1.313128
N5	C8	1.351196
N6	C12	1.331610
N6	H29	1.009986
N6	C16	1.446811
N7	C20	1.148918
C8	C10	1.500936
C8	C9	1.376697
C9	C13	1.452159
C10	C15	1.520903
C10	H23	1.095802
C10	H22	1.092267
C11	C20	1.471660
C11	H24	1.093863
C11	C14	1.500826
C14	C17	1.361703
C15	H26	1.090182
C15	H27	1.089877
C15	H28	1.088694
C16	H30	1.094233
C16	C18	1.513980
C16	H31	1.095284
C17	H32	1.081800
C17	C19	1.420813
C18	H35	1.090318
C18	H33	1.089050
C18	H34	1.091168
C19	H36	1.080444
C19	C21	1.359555
C21	H37	1.079995

Solvation input


CPCM Dielectric	-0.03812744Eh
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	-1633.85814163	Eh
Nuclear Repulsion	1862.34983527	Eh
Electronic Energy	-3496.20797691	Eh
One Electron Energy	-5938.53249691	Eh
Two Electron Energy	2442.32452000	Eh
Potential Energy	-3262.71950424	Eh
Kinetic Energy	1628.86136261	Eh
Virial Ratio	2.00306765
Dispersion correction	-0.016002447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.33675	19.84458	-1.49217
y	2.97570	-3.64865	-0.67295
z	14.32253	-11.54981	2.77271
μ [Debye]			8.18419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85814163	Eh
Final Single Point Energy	-1633.87414408
CPCM Dielectric	-0.03812744	Eh
Nuclear Repulsion	1862.34983527	Eh
Dispersion correction	-0.016002447	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License