ethaboxam_CONF5_gas

Title:	ethaboxam_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397075
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_CONF5_gas
S	-1.741841	0.847578	-0.027011
S	3.163353	0.044598	1.821176
O	0.453490	-2.385377	-0.556130
N	1.068769	-0.219059	-0.420844
N	-3.435476	-0.972550	0.613490
N	-4.314381	1.183069	0.695727
N	2.856600	0.340214	-3.268709
C	-2.271876	-1.620577	0.354685
C	-1.217175	-0.820058	-0.007799
C	-2.269959	-3.111471	0.459060
C	2.428453	-0.467612	-0.813097
C	-3.316375	0.313799	0.468363
C	0.140269	-1.228986	-0.352076
C	3.402802	0.190477	0.123697
C	-2.636256	-3.764796	-0.872822
C	-4.267375	2.586356	0.359667
C	4.530865	0.895636	-0.161852
C	-4.491213	2.881904	-1.117482
C	5.214783	1.323762	1.007099
C	2.672800	-0.020069	-2.193377
C	4.587895	0.934559	2.148223
H	-1.297405	-3.471770	0.786221
H	-3.003766	-3.386858	1.217967
H	2.564480	-1.554003	-0.798367
H	0.824889	0.734434	-0.208933
H	-1.887534	-3.541999	-1.630745
H	-3.605119	-3.416029	-1.230010
H	-2.689758	-4.847747	-0.762399
H	-5.207682	0.753191	0.871723
H	-5.021423	3.090468	0.964385
H	-3.306624	2.991423	0.689562
H	4.861911	1.106705	-1.168933
H	-4.431206	3.954391	-1.302794
H	-3.742573	2.394040	-1.741127
H	-5.474215	2.541148	-1.442179
H	6.127041	1.901150	0.993517
H	4.883436	1.131848	3.166344

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	1.748329
S1	C12	1.734783
S2	C14	1.720480
S2	C21	1.711231
O3	C13	1.215313
N4	C13	1.373606
N4	C11	1.436796
N4	H25	1.006744
N5	C8	1.356792
N5	C12	1.299977
N6	H29	1.006855
N6	C16	1.443731
N6	C12	1.342885
N7	C20	1.148880
C8	C10	1.494544
C8	C9	1.372814
C9	C13	1.458905
C10	H23	1.090986
C10	C15	1.528043
C10	H22	1.087525
C11	C14	1.503336
C11	H24	1.094973
C11	C20	1.471453
C14	C17	1.360630
C15	H26	1.088426
C15	H27	1.089916
C15	H28	1.089880
C16	H31	1.093596
C16	H30	1.090138
C16	C18	1.522965
C17	H32	1.080904
C17	C19	1.420381
C18	H33	1.090032
C18	H35	1.089879
C18	H34	1.089682
C19	H36	1.079711
C19	C21	1.358908
C21	H37	1.078350

Total SCF energy

	Value	Units
Total Energy	-1633.82922370	Eh
Nuclear Repulsion	1883.42001391	Eh
Electronic Energy	-3517.24923761	Eh
One Electron Energy	-5980.51417673	Eh
Two Electron Energy	2463.26493912	Eh
Potential Energy	-3262.75956855	Eh
Kinetic Energy	1628.93034485	Eh
Virial Ratio	2.00300742
Dispersion correction	-0.016303637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61164	18.50338	-1.10826
y	1.58111	0.11529	1.69640
z	-1.87419	3.35095	1.47676
μ [Debye]			6.37318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8292237	Eh
Final Single Point Energy	-1633.84552734
Nuclear Repulsion	1883.42001391	Eh
Dispersion correction	-0.016303637	Eh

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