ethaboxam_CONF181_octanol

Title:	ethaboxam_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397045
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_CONF181_octanol
S	-2.716408	0.178670	-1.153210
S	3.509051	-2.099340	0.534753
O	-0.055840	-0.301624	-2.171746
N	1.151458	0.114911	-0.313657
N	-2.894052	0.151994	1.416642
N	-4.950502	0.305328	0.338407
N	3.102049	2.198310	-2.173278
C	-1.573727	0.045479	1.132540
C	-1.255170	0.058786	-0.203811
C	-0.641697	-0.075327	2.297588
C	2.416731	-0.034873	-0.986273
C	-3.620264	0.228098	0.326924
C	-0.025153	-0.055369	-0.971079
C	3.477277	-0.469000	-0.017572
C	-0.288248	1.284286	2.897993
C	-5.781538	0.471723	-0.834089
C	4.439615	0.278175	0.590930
C	-5.896014	1.911811	-1.306409
C	5.217724	-0.476490	1.509605
C	2.812287	1.215056	-1.654902
C	4.823216	-1.775537	1.582239
H	-1.141351	-0.680622	3.056013
H	0.262888	-0.619897	2.025164
H	2.301655	-0.780493	-1.778390
H	1.176732	0.573057	0.583847
H	0.230937	1.925063	2.182801
H	0.361474	1.159578	3.764502
H	-1.183748	1.813447	3.224831
H	-5.378137	0.386852	1.248990
H	-5.399492	-0.167565	-1.634829
H	-6.767180	0.080306	-0.586027
H	4.594499	1.330927	0.395853
H	-4.925735	2.332458	-1.573258
H	-6.533525	1.964475	-2.189687
H	-6.338772	2.542758	-0.535092
H	6.031857	-0.066531	2.089745
H	5.236483	-2.563228	2.194927

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	1.734991
S1	C9	1.746696
S2	C14	1.721651
S2	C21	1.711463
O3	C13	1.226044
N4	C11	1.440751
N4	H25	1.007993
N4	C13	1.358533
N5	C12	1.311740
N5	C8	1.354739
N6	H29	1.009296
N6	C16	1.446739
N6	C12	1.332527
N7	C20	1.148679
C8	C10	1.496867
C8	C9	1.373859
C9	C13	1.454192
C10	H22	1.091442
C10	C15	1.527730
C10	H23	1.090434
C11	C20	1.471683
C11	C14	1.500535
C11	H24	1.093911
C14	C17	1.361852
C15	H28	1.090300
C15	H27	1.090197
C15	H26	1.091626
C16	C18	1.519883
C16	H31	1.089143
C16	H30	1.093541
C17	H32	1.081818
C17	C19	1.420893
C18	H35	1.090440
C18	H34	1.090584
C18	H33	1.090685
C19	C21	1.359572
C19	H36	1.080482
C21	H37	1.080108

Solvation input


CPCM Dielectric	-0.03833130Eh
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	-1633.85791762	Eh
Nuclear Repulsion	1880.46076075	Eh
Electronic Energy	-3514.31867838	Eh
One Electron Energy	-5974.73876074	Eh
Two Electron Energy	2460.42008237	Eh
Potential Energy	-3262.72335651	Eh
Kinetic Energy	1628.86543888	Eh
Virial Ratio	2.00306500
Dispersion correction	-0.016928543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.71145	15.39880	-1.31265
y	8.11726	-8.74720	-0.62995
z	11.67293	-8.94689	2.72604
μ [Debye]			7.85541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85791762	Eh
Final Single Point Energy	-1633.87484617
CPCM Dielectric	-0.0383313	Eh
Nuclear Repulsion	1880.46076075	Eh
Dispersion correction	-0.016928543	Eh

Report data

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