ethaboxam_CONF136_water

Title:	ethaboxam_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396981
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_CONF136_water
S	-2.016771	1.079604	-0.538831
S	2.588190	-1.232636	-1.551159
O	1.058516	-0.255743	1.562415
N	1.026927	1.041656	-0.258179
N	-3.186263	-0.621588	0.997675
N	-4.631724	0.562351	-0.403288
N	3.250064	2.360042	1.998231
C	-1.869088	-0.699094	1.291305
C	-1.044412	0.139541	0.572482
C	-1.443021	-1.714248	2.303069
C	2.455626	1.206819	-0.215344
C	-3.423924	0.269855	0.064273
C	0.395788	0.279843	0.677919
C	3.215683	-0.073049	-0.446767
C	-0.893001	-2.976312	1.641104
C	-4.889722	1.606071	-1.375205
C	4.419161	-0.461547	0.053438
C	-6.373490	1.732099	-1.642108
C	4.845316	-1.716162	-0.464789
C	2.887864	1.834728	1.040950
C	3.954130	-2.247115	-1.342649
H	-0.700917	-1.296039	2.979623
H	-2.314781	-1.973288	2.904122
H	2.705195	1.917921	-1.007991
H	0.538800	1.559891	-0.971483
H	-1.635800	-3.434163	0.987409
H	-0.618702	-3.711407	2.397746
H	-0.005921	-2.766287	1.044142
H	-5.414011	0.087873	0.024571
H	-4.499582	2.560078	-1.006944
H	-4.363919	1.379467	-2.307376
H	4.988759	0.118050	0.767139
H	-6.919488	1.985522	-0.732981
H	-6.548602	2.523609	-2.368613
H	-6.785691	0.807838	-2.047165
H	5.768929	-2.201281	-0.183911
H	4.017726	-3.186744	-1.870452

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	1.731909
S1	C9	1.750491
S2	C14	1.719904
S2	C21	1.714187
O3	C13	1.228167
N4	C13	1.361975
N4	C11	1.438852
N4	H25	1.007789
N5	C8	1.351731
N5	C12	1.312400
N6	C16	1.449323
N6	C12	1.327761
N6	H29	1.010032
N7	C20	1.150448
C8	C10	1.495238
C8	C9	1.378443
C9	C13	1.450854
C10	H22	1.087815
C10	C15	1.527588
C10	H23	1.090106
C11	C14	1.506421
C11	H24	1.093728
C11	C20	1.469481
C14	C17	1.359961
C15	H26	1.090273
C15	H28	1.089672
C15	H27	1.090005
C16	H30	1.094511
C16	C18	1.512841
C16	H31	1.093966
C17	C19	1.422753
C17	H32	1.081547
C18	H34	1.088560
C18	H35	1.090064
C18	H33	1.090343
C19	H36	1.080414
C19	C21	1.358956
C21	H37	1.079594

Solvation input


CPCM Dielectric	-0.05184678Eh
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	-1633.85139017	Eh
Nuclear Repulsion	1911.07294478	Eh
Electronic Energy	-3544.92433495	Eh
One Electron Energy	-6037.16463614	Eh
Two Electron Energy	2492.24030119	Eh
Potential Energy	-3262.71614826	Eh
Kinetic Energy	1628.86475809	Eh
Virial Ratio	2.00306142
Dispersion correction	-0.016888392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.01984	17.33770	-2.68214
y	-5.18201	5.82090	0.63888
z	-1.92083	-1.71467	-3.63551
μ [Debye]			11.59766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85139017	Eh
Final Single Point Energy	-1633.86827856
CPCM Dielectric	-0.05184678	Eh
Nuclear Repulsion	1911.07294478	Eh
Dispersion correction	-0.016888392	Eh

Report data

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