ethaboxam_CONF21_gas

Title:	ethaboxam_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397092
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_CONF21_gas
S	-1.327917	1.222046	0.029880
S	3.190691	0.651819	1.748193
O	0.412618	-2.310251	-0.098489
N	1.279663	-0.254257	-0.452197
N	-3.389358	-0.303155	-0.122026
N	-3.919715	1.957764	0.085467
N	3.325529	-0.901930	-3.105687
C	-2.310262	-1.122206	-0.217754
C	-1.089526	-0.500089	-0.162274
C	-2.563057	-2.590226	-0.331328
C	2.624791	-0.745038	-0.586774
C	-3.042826	0.943158	0.000188
C	0.230026	-1.117447	-0.235503
C	3.601549	0.111813	0.168234
C	-2.660752	-3.241704	1.047657
C	-5.341880	1.712420	0.233100
C	4.854063	0.507198	-0.185842
C	-5.743567	1.266820	1.630439
C	5.496394	1.254815	0.836740
C	3.021789	-0.842819	-1.999247
C	4.714096	1.409265	1.936987
H	-3.504201	-2.720360	-0.867644
H	-1.778073	-3.073293	-0.908529
H	2.626352	-1.762466	-0.182833
H	1.107623	0.681086	-0.786240
H	-3.437893	-2.771850	1.650635
H	-1.714030	-3.160822	1.578672
H	-2.903558	-4.299937	0.953193
H	-3.570942	2.867587	0.329342
H	-5.854470	2.635159	-0.040648
H	-5.630286	0.959128	-0.499036
H	5.303980	0.276256	-1.141142
H	-5.481698	2.014431	2.379886
H	-6.820905	1.107460	1.680830
H	-5.253857	0.330044	1.891937
H	6.491868	1.663682	0.749004
H	4.949034	1.939503	2.846094

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	1.749143
S1	C12	1.737692
S2	C21	1.711762
S2	C14	1.719500
O3	C13	1.214452
N4	C13	1.376151
N4	C11	1.438175
N4	H25	1.007993
N5	C12	1.299352
N5	C8	1.358108
N6	C12	1.343738
N6	H29	1.004438
N6	C16	1.450704
N7	C20	1.148896
C8	C10	1.493950
C8	C9	1.371242
C9	C13	1.458667
C10	H22	1.091019
C10	H23	1.087527
C10	C15	1.528256
C11	C20	1.470459
C11	H24	1.094683
C11	C14	1.502760
C14	C17	1.360327
C15	H27	1.088486
C15	H28	1.089833
C15	H26	1.090089
C16	H30	1.090474
C16	H31	1.089335
C16	C18	1.520680
C17	H32	1.080906
C17	C19	1.420280
C18	H33	1.090490
C18	H34	1.090226
C18	H35	1.088920
C19	C21	1.358819
C19	H36	1.079740
C21	H37	1.078343

Total SCF energy

	Value	Units
Total Energy	-1633.82933827	Eh
Nuclear Repulsion	1875.99687046	Eh
Electronic Energy	-3509.82620873	Eh
One Electron Energy	-5965.80216019	Eh
Two Electron Energy	2455.97595146	Eh
Potential Energy	-3262.76646758	Eh
Kinetic Energy	1628.93712931	Eh
Virial Ratio	2.00300331
Dispersion correction	-0.016481494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09505	24.04442	-1.05064
y	-2.78695	4.80680	2.01986
z	7.07383	-5.72768	1.34615
μ [Debye]			6.72293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82933827	Eh
Final Single Point Energy	-1633.84581977
Nuclear Repulsion	1875.99687046	Eh
Dispersion correction	-0.016481494	Eh

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