ethaboxam_CONF129_water

Title:	ethaboxam_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396985
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_CONF129_water
S	-2.070081	0.866967	-0.705743
S	2.941950	-1.102614	-1.710729
O	1.037286	-0.282388	1.438793
N	0.968700	0.953471	-0.427605
N	-3.163104	-0.892364	0.815046
N	-4.663046	0.187495	-0.611289
N	2.923198	2.584705	1.849654
C	-1.844549	-0.918499	1.111631
C	-1.059149	-0.041195	0.394635
C	-1.349537	-1.871218	2.159054
C	2.373091	1.256859	-0.339377
C	-3.440742	-0.011521	-0.115253
C	0.367801	0.182014	0.519427
C	3.271751	0.057481	-0.482812
C	-2.381460	-2.873391	2.649664
C	-5.021377	1.329911	-1.429707
C	4.407247	-0.250207	0.199272
C	-5.208850	2.613988	-0.640621
C	5.023268	-1.441229	-0.275100
C	2.681390	1.978343	0.902467
C	4.340596	-2.007745	-1.304240
H	-0.480954	-2.403751	1.768830
H	-0.975328	-1.291390	3.006158
H	2.584820	1.958877	-1.150946
H	0.469104	1.370682	-1.196538
H	-3.231894	-2.389586	3.127402
H	-1.922233	-3.531100	3.387452
H	-2.760604	-3.499590	1.842826
H	-5.409930	-0.270751	-0.108073
H	-4.265307	1.458397	-2.207970
H	-5.941311	1.073006	-1.951113
H	4.796805	0.342273	1.015713
H	-4.300710	2.904494	-0.111304
H	-5.475314	3.428149	-1.314541
H	-6.009890	2.508483	0.091012
H	5.928480	-1.857810	0.142098
H	4.575583	-2.914392	-1.841146

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	1.748592
S1	C12	1.731800
S2	C14	1.721153
S2	C21	1.714849
O3	C13	1.228460
N4	C13	1.361284
N4	C11	1.439494
N4	H25	1.007432
N5	C8	1.351752
N5	C12	1.310887
N6	C16	1.450284
N6	C12	1.334049
N6	H29	1.010471
N7	C20	1.150352
C8	C9	1.378622
C8	C10	1.499935
C9	C13	1.449683
C10	C15	1.519840
C10	H23	1.092620
C10	H22	1.091010
C11	C14	1.505547
C11	H24	1.093756
C11	C20	1.468933
C14	C17	1.359876
C15	H28	1.089432
C15	H27	1.089863
C15	H26	1.088825
C16	H30	1.092632
C16	H31	1.088183
C16	C18	1.518768
C17	C19	1.422338
C17	H32	1.081371
C18	H33	1.090545
C18	H35	1.089992
C18	H34	1.089968
C19	H36	1.080279
C19	C21	1.358717
C21	H37	1.079581

Solvation input


CPCM Dielectric	-0.05164692Eh
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	-1633.84928742	Eh
Nuclear Repulsion	1902.29887801	Eh
Electronic Energy	-3536.14816543	Eh
One Electron Energy	-6019.64650839	Eh
Two Electron Energy	2483.49834296	Eh
Potential Energy	-3262.71306966	Eh
Kinetic Energy	1628.86378224	Eh
Virial Ratio	2.00306073
Dispersion correction	-0.016613533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.72649	18.26035	-2.46614
y	-2.92642	3.38489	0.45846
z	3.70992	-7.10011	-3.39020
μ [Debye]			10.71948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.84928742	Eh
Final Single Point Energy	-1633.86590095
CPCM Dielectric	-0.05164692	Eh
Nuclear Repulsion	1902.29887801	Eh
Dispersion correction	-0.016613533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License