ethaboxam_CONF262_water

Title:	ethaboxam_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396940
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_CONF262_water
S	-2.413257	1.065988	-0.877041
S	3.550376	-1.684432	1.144542
O	0.573397	1.307178	-1.065811
N	0.952320	-0.911233	-1.104025
N	-3.040436	-0.827709	0.750836
N	-4.837123	0.531680	0.147283
N	3.137804	0.838725	-3.130429
C	-1.724261	-0.995254	0.466623
C	-1.194619	-0.091891	-0.419258
C	-0.970301	-2.044640	1.225135
C	2.386857	-0.800582	-1.234990
C	-3.547087	0.195151	0.103953
C	0.168141	0.164650	-0.867865
C	3.083265	-0.441490	0.049267
C	-0.136372	-1.439570	2.351836
C	-5.385005	1.737553	-0.438656
C	3.361200	0.792660	0.557167
C	-5.124035	2.997273	0.368495
C	3.953797	0.731415	1.845926
C	2.772356	0.138367	-2.293806
C	4.111094	-0.545435	2.289588
H	-1.694311	-2.743978	1.642700
H	-0.330029	-2.633526	0.569224
H	2.735938	-1.777226	-1.580225
H	0.581741	-1.842898	-1.002914
H	-0.765919	-0.897244	3.057719
H	0.614470	-0.746428	1.970361
H	0.383847	-2.223464	2.902136
H	-5.405269	0.020573	0.806362
H	-4.996468	1.845216	-1.454731
H	-6.456344	1.579326	-0.546196
H	3.159741	1.716439	0.033578
H	-5.559561	3.857104	-0.140850
H	-5.575305	2.929404	1.358224
H	-4.058439	3.191998	0.493391
H	4.251168	1.600740	2.414029
H	4.535947	-0.877605	3.224695

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	1.742219
S1	C12	1.733862
S2	C14	1.721257
S2	C21	1.709634
O3	C13	1.228326
N4	C11	1.444746
N4	H25	1.007746
N4	C13	1.352121
N5	C12	1.312020
N5	C8	1.356895
N6	C16	1.448319
N6	C12	1.333912
N6	H29	1.009161
N7	C20	1.150648
C8	C9	1.371631
C8	C10	1.498335
C9	C13	1.457455
C10	C15	1.526762
C10	H22	1.089782
C10	H23	1.089474
C11	C14	1.504409
C11	H24	1.093105
C11	C20	1.466740
C14	C17	1.363208
C15	H27	1.090749
C15	H28	1.089930
C15	H26	1.090283
C16	H30	1.093143
C16	H31	1.088287
C16	C18	1.518714
C17	H32	1.080786
C17	C19	1.419796
C18	H33	1.090149
C18	H35	1.090418
C18	H34	1.089869
C19	H36	1.080230
C19	C21	1.360854
C21	H37	1.079473

Solvation input


CPCM Dielectric	-0.05306353Eh
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	-1633.84904177	Eh
Nuclear Repulsion	1928.30352264	Eh
Electronic Energy	-3562.15256441	Eh
One Electron Energy	-6071.13362016	Eh
Two Electron Energy	2508.98105575	Eh
Potential Energy	-3262.72222251	Eh
Kinetic Energy	1628.87318074	Eh
Virial Ratio	2.00305479
Dispersion correction	-0.019185244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23837	15.12300	-2.11537
y	2.67380	-4.83604	-2.16224
z	12.54066	-10.45556	2.08510
μ [Debye]			9.33837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.84904177	Eh
Final Single Point Energy	-1633.86822701
CPCM Dielectric	-0.05306353	Eh
Nuclear Repulsion	1928.30352264	Eh
Dispersion correction	-0.019185244	Eh

Report data

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