ethaboxam_CONF128_water

Title:	ethaboxam_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396986
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_CONF128_water
S	-2.343306	0.192636	1.341061
S	3.623256	1.019033	-0.978989
O	0.307614	-0.769831	1.696240
N	1.018647	-0.933411	-0.436791
N	-3.129443	0.443984	-1.096616
N	-4.740157	1.050314	0.472621
N	3.349844	-2.898466	-1.868133
C	-1.847855	0.010775	-1.162488
C	-1.228131	-0.182223	0.049796
C	-1.263028	-0.169988	-2.528148
C	2.351821	-1.316170	-0.038911
C	-3.528703	0.590529	0.145872
C	0.077955	-0.638474	0.495014
C	3.290580	-0.172620	0.220172
C	-0.523917	1.078343	-3.010449
C	-5.304414	0.954310	1.804308
C	3.992309	0.064550	1.361984
C	-5.837862	-0.426552	2.143829
C	4.807171	1.224929	1.272453
C	2.905849	-2.207441	-1.062442
C	4.704470	1.841003	0.064396
H	-0.612110	-1.044527	-2.570799
H	-2.083615	-0.383581	-3.213066
H	2.288802	-1.902863	0.881204
H	0.884074	-0.660064	-1.397557
H	-1.191903	1.938869	-3.038902
H	-0.136125	0.922480	-4.016688
H	0.317279	1.336360	-2.366184
H	-5.394351	1.107117	-0.295094
H	-4.552399	1.269807	2.530852
H	-6.103708	1.690426	1.868628
H	3.930381	-0.571220	2.234213
H	-5.057756	-1.187146	2.095443
H	-6.244844	-0.430482	3.155088
H	-6.636225	-0.714499	1.459694
H	5.438838	1.583681	2.071953
H	5.203626	2.738140	-0.270055

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	1.729729
S1	C9	1.746854
S2	C14	1.722991
S2	C21	1.712691
O3	C13	1.230017
N4	C11	1.442971
N4	H25	1.007919
N4	C13	1.356521
N5	C12	1.313263
N5	C8	1.354429
N6	C16	1.449480
N6	H29	1.010239
N6	C12	1.336334
N7	C20	1.150559
C8	C9	1.375114
C8	C10	1.496571
C9	C13	1.453356
C10	C15	1.528800
C10	H22	1.091023
C10	H23	1.089999
C11	C14	1.502032
C11	H24	1.093065
C11	C20	1.465922
C14	C17	1.361032
C15	H28	1.090532
C15	H27	1.089584
C15	H26	1.089734
C16	H30	1.092214
C16	H31	1.088520
C16	C18	1.518756
C17	C19	1.420738
C17	H32	1.081121
C18	H33	1.090601
C18	H34	1.090089
C18	H35	1.090109
C19	C21	1.359962
C19	H36	1.080234
C21	H37	1.079754

Solvation input


CPCM Dielectric	-0.04406654Eh
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	-1633.85136164	Eh
Nuclear Repulsion	1892.89052039	Eh
Electronic Energy	-3526.74188202	Eh
One Electron Energy	-5999.85542597	Eh
Two Electron Energy	2473.11354395	Eh
Potential Energy	-3262.71184513	Eh
Kinetic Energy	1628.86048349	Eh
Virial Ratio	2.00306403
Dispersion correction	-0.017153533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14224	17.26515	-1.87709
y	4.93768	-3.25001	1.68768
z	-0.53378	0.75159	0.21781
μ [Debye]			6.43991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85136164	Eh
Final Single Point Energy	-1633.86851517
CPCM Dielectric	-0.04406654	Eh
Nuclear Repulsion	1892.89052039	Eh
Dispersion correction	-0.017153533	Eh

Report data

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