ethaboxam_CONF191_octanol

Title:	ethaboxam_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397040
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_CONF191_octanol
S	-2.633027	0.428465	-1.245991
S	2.892947	-1.916010	0.610916
O	0.044295	0.144484	-2.236714
N	1.222756	0.399626	-0.323021
N	-2.853757	0.333608	1.318228
N	-4.892125	0.501698	0.208994
N	3.474001	2.740074	-1.340761
C	-1.528433	0.293861	1.060564
C	-1.186402	0.348998	-0.272172
C	-0.579527	0.179204	2.218273
C	2.501971	0.335275	-0.975538
C	-3.562672	0.414915	0.215460
C	0.055941	0.294362	-1.020190
C	3.471975	-0.510841	-0.197404
C	-1.236649	-0.202397	3.534970
C	-5.716545	0.452342	-0.979441
C	4.822268	-0.389689	-0.082695
C	-5.964480	-0.956072	-1.494859
C	5.400076	-1.444497	0.675439
C	3.054053	1.682293	-1.184698
C	4.474781	-2.337987	1.115156
H	0.191430	-0.557884	1.981418
H	-0.057746	1.134424	2.345154
H	2.350235	-0.098719	-1.968552
H	1.218757	0.755964	0.620819
H	-1.958325	0.543955	3.863182
H	-0.473925	-0.289915	4.309030
H	-1.750399	-1.160978	3.466677
H	-5.341736	0.421141	1.109206
H	-6.662674	0.931834	-0.732419
H	-5.260539	1.072943	-1.755510
H	5.393416	0.419119	-0.518391
H	-5.036618	-1.463623	-1.761321
H	-6.479589	-1.561084	-0.748114
H	-6.590108	-0.920604	-2.387349
H	6.456770	-1.524609	0.886812
H	4.635853	-3.219332	1.717908

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	1.745670
S1	C12	1.732127
S2	C14	1.721382
S2	C21	1.713044
O3	C13	1.225777
N4	H25	1.008874
N4	C11	1.437467
N4	C13	1.363298
N5	C8	1.350724
N5	C12	1.313495
N6	C12	1.332298
N6	H29	1.009466
N6	C16	1.447233
N7	C20	1.148744
C8	C9	1.377030
C8	C10	1.501286
C9	C13	1.451183
C10	C15	1.520237
C10	H23	1.095810
C10	H22	1.092600
C11	C20	1.470714
C11	C14	1.504099
C11	H24	1.094281
C14	C17	1.360561
C15	H27	1.090218
C15	H28	1.089716
C15	H26	1.088844
C16	H31	1.093330
C16	H30	1.089079
C16	C18	1.520118
C17	C19	1.421706
C17	H32	1.081763
C18	H33	1.090659
C18	H35	1.090508
C18	H34	1.090415
C19	H36	1.080601
C19	C21	1.359355
C21	H37	1.079826

Solvation input


CPCM Dielectric	-0.03680913Eh
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	-1633.85626522	Eh
Nuclear Repulsion	1881.89374597	Eh
Electronic Energy	-3515.75001118	Eh
One Electron Energy	-5977.65470080	Eh
Two Electron Energy	2461.90468961	Eh
Potential Energy	-3262.72204763	Eh
Kinetic Energy	1628.86578241	Eh
Virial Ratio	2.00306378
Dispersion correction	-0.016538283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.95459	16.34215	-1.61244
y	-4.29680	2.93668	-1.36012
z	10.52450	-8.58147	1.94303
μ [Debye]			7.28981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85626522	Eh
Final Single Point Energy	-1633.8728035
CPCM Dielectric	-0.03680913	Eh
Nuclear Repulsion	1881.89374597	Eh
Dispersion correction	-0.016538283	Eh

Report data

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