ethaboxam_CONF207_water

Title:	ethaboxam_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396956
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_CONF207_water
S	-2.656730	-0.770479	-1.403649
S	3.322059	-1.451617	1.513261
O	0.070868	-1.793373	-1.708901
N	1.164789	-0.039254	-0.796189
N	-2.905164	0.915217	0.524990
N	-4.924949	0.349786	-0.508382
N	3.589275	0.534462	-3.112756
C	-1.574529	0.673648	0.406609
C	-1.220761	-0.193091	-0.596214
C	-0.668714	1.354613	1.383696
C	2.490398	-0.565109	-1.004707
C	-3.600451	0.249215	-0.363089
C	0.041598	-0.745670	-1.067173
C	3.358399	-0.341268	0.199849
C	-0.349149	2.792308	0.978297
C	-5.763181	1.029744	0.463272
C	4.161697	0.724359	0.473999
C	-6.107544	0.175817	1.670039
C	4.762090	0.638058	1.757947
C	3.111911	0.049978	-2.185065
C	4.394930	-0.485609	2.431264
H	-1.171233	1.359797	2.351949
H	0.250937	0.786767	1.525201
H	2.407354	-1.632658	-1.224344
H	1.111186	0.870273	-0.364027
H	-1.256456	3.390062	0.897003
H	0.164848	2.841136	0.016869
H	0.294295	3.260314	1.722696
H	-5.388527	-0.302056	-1.122160
H	-5.261711	1.945168	0.770922
H	-6.672342	1.329332	-0.056198
H	4.324051	1.544403	-0.212338
H	-5.213739	-0.126754	2.215514
H	-6.743821	0.737698	2.354411
H	-6.648209	-0.723528	1.374210
H	5.437461	1.379527	2.158703
H	4.704993	-0.802582	3.415449

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	1.735843
S1	C9	1.745662
S2	C21	1.710834
S2	C14	1.720246
O3	C13	1.228964
N4	C13	1.354258
N4	C11	1.441264
N4	H25	1.008403
N5	C12	1.309835
N5	C8	1.357556
N6	C12	1.336233
N6	H29	1.008229
N6	C16	1.452270
N7	C20	1.150309
C8	C9	1.371875
C8	C10	1.496300
C9	C13	1.456261
C10	C15	1.527559
C10	H22	1.090902
C10	H23	1.090060
C11	C20	1.468964
C11	H24	1.093068
C11	C14	1.501494
C14	C17	1.362353
C15	H26	1.089552
C15	H27	1.091293
C15	H28	1.089578
C16	H30	1.088174
C16	H31	1.089117
C16	C18	1.517914
C17	H32	1.081614
C17	C19	1.420015
C18	H34	1.090378
C18	H33	1.089945
C18	H35	1.090254
C19	H36	1.080050
C19	C21	1.360437
C21	H37	1.079459

Solvation input


CPCM Dielectric	-0.04508351Eh
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	-1633.85074396	Eh
Nuclear Repulsion	1881.94394489	Eh
Electronic Energy	-3515.79468885	Eh
One Electron Energy	-5977.55220245	Eh
Two Electron Energy	2461.75751360	Eh
Potential Energy	-3262.71491893	Eh
Kinetic Energy	1628.86417497	Eh
Virial Ratio	2.00306138
Dispersion correction	-0.017292200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.29501	16.67147	-1.62354
y	14.68786	-13.45533	1.23253
z	15.15877	-12.34564	2.81313
μ [Debye]			8.83021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85074396	Eh
Final Single Point Energy	-1633.86803616
CPCM Dielectric	-0.04508351	Eh
Nuclear Repulsion	1881.94394489	Eh
Dispersion correction	-0.017292200	Eh

Report data

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