ethaboxam_CONF61_water

Title:	ethaboxam_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396933
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_CONF61_water
S	-1.702253	0.964012	-0.287440
S	3.246817	-0.511678	1.578216
O	0.566478	-2.269715	-0.401414
N	1.030127	-0.144487	-0.996722
N	-3.470615	-0.866170	0.083782
N	-4.312309	1.314649	0.135725
N	3.317350	0.483106	-3.402054
C	-2.297111	-1.514216	-0.099747
C	-1.198835	-0.712312	-0.320761
C	-2.314767	-3.007662	-0.036461
C	2.451144	-0.380660	-1.090549
C	-3.324292	0.434722	0.008821
C	0.176499	-1.115822	-0.561652
C	3.221505	0.249733	0.033691
C	-2.033687	-3.526853	1.371950
C	-4.113902	2.750001	0.123069
C	3.881970	1.440397	0.058027
C	-5.439765	3.474778	0.195024
C	4.419861	1.740524	1.338654
C	2.945344	0.104613	-2.381383
C	4.149034	0.775497	2.257494
H	-3.303028	-3.343415	-0.352610
H	-1.595967	-3.429068	-0.735839
H	2.608642	-1.462197	-1.094825
H	0.756496	0.827645	-1.017389
H	-2.072517	-4.616087	1.386458
H	-2.771305	-3.159413	2.085405
H	-1.047702	-3.223206	1.722187
H	-5.216079	0.949586	0.400990
H	-3.479303	3.051069	0.962581
H	-3.592374	3.034822	-0.795307
H	3.985086	2.086557	-0.803375
H	-6.060038	3.259729	-0.674665
H	-5.994662	3.198641	1.092379
H	-5.266850	4.548953	0.228531
H	4.981874	2.635652	1.561753
H	4.438784	0.747122	3.297069

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	1.731742
S1	C9	1.750601
S2	C14	1.722192
S2	C21	1.712377
O3	C13	1.228507
N4	C13	1.364353
N4	C11	1.443562
N4	H25	1.010120
N5	C12	1.311240
N5	C8	1.353055
N6	C16	1.449055
N6	H29	1.010167
N6	C12	1.329118
N7	C20	1.150398
C8	C10	1.494891
C8	C9	1.377718
C9	C13	1.453407
C10	H23	1.087835
C10	H22	1.090569
C10	C15	1.527150
C11	C14	1.501588
C11	H24	1.092953
C11	C20	1.464915
C14	C17	1.361796
C15	H26	1.090022
C15	H27	1.090005
C15	H28	1.089511
C16	C18	1.512743
C16	H31	1.093860
C16	H30	1.094595
C17	C19	1.421059
C17	H32	1.081744
C18	H35	1.088519
C18	H34	1.090600
C18	H33	1.089653
C19	C21	1.359739
C19	H36	1.080225
C21	H37	1.079572

Solvation input


CPCM Dielectric	-0.04111538Eh
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	-1633.85185348	Eh
Nuclear Repulsion	1880.24198416	Eh
Electronic Energy	-3514.09383764	Eh
One Electron Energy	-5974.50539930	Eh
Two Electron Energy	2460.41156166	Eh
Potential Energy	-3262.70486765	Eh
Kinetic Energy	1628.85301417	Eh
Virial Ratio	2.00306893
Dispersion correction	-0.016072073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.89241	19.97182	-1.92060
y	4.61170	-1.68138	2.93032
z	7.00497	-5.19177	1.81320
μ [Debye]			10.02744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85185348	Eh
Final Single Point Energy	-1633.86792555
CPCM Dielectric	-0.04111538	Eh
Nuclear Repulsion	1880.24198416	Eh
Dispersion correction	-0.016072073	Eh

Report data

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