ethaboxam_CONF57_gas

Title:	ethaboxam_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397074
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_CONF57_gas
S	-1.310653	0.980817	0.532435
S	3.328783	0.426571	1.864953
O	0.430263	-2.489954	-0.153994
N	1.280735	-0.396930	-0.229097
N	-3.361398	-0.553614	0.358318
N	-3.895107	1.653474	0.885557
N	3.136011	-0.867877	-3.064747
C	-2.286467	-1.343989	0.117105
C	-1.070143	-0.706157	0.142798
C	-2.505113	-2.801074	-0.159320
C	2.617273	-0.855903	-0.495640
C	-3.019352	0.680094	0.586372
C	0.241438	-1.291622	-0.096724
C	3.630246	-0.015600	0.230207
C	-3.968851	-3.186905	-0.308474
C	-5.326349	1.421071	0.849286
C	4.839355	0.439627	-0.196068
C	-5.904374	1.374649	-0.556872
C	5.537365	1.153557	0.814101
C	2.910743	-0.872017	-1.938106
C	4.839936	1.222399	1.978373
H	-1.945570	-3.081823	-1.053046
H	-2.044110	-3.377870	0.645828
H	2.669900	-1.893507	-0.150078
H	1.093168	0.571291	-0.437668
H	-4.047314	-4.254660	-0.511903
H	-4.446211	-2.653935	-1.130060
H	-4.538559	-2.973342	0.594284
H	-3.569564	2.603766	0.890348
H	-5.528797	0.485094	1.369086
H	-5.792746	2.216292	1.431850
H	5.219024	0.275924	-1.194721
H	-5.463032	0.559293	-1.127694
H	-6.981707	1.211888	-0.516713
H	-5.728383	2.307685	-1.093246
H	6.510440	1.599734	0.672996
H	5.129909	1.710904	2.895052

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	1.748011
S1	C12	1.735798
S2	C21	1.711663
S2	C14	1.720113
O3	C13	1.214469
N4	C11	1.438066
N4	C13	1.377728
N4	H25	1.008035
N5	C8	1.355859
N5	C12	1.300400
N6	C16	1.450441
N6	H29	1.004518
N6	C12	1.343104
N7	C20	1.148949
C8	C10	1.499104
C8	C9	1.373657
C9	C13	1.456154
C10	H22	1.091171
C10	C15	1.521066
C10	H23	1.092465
C11	C20	1.472105
C11	H24	1.094899
C11	C14	1.503023
C14	C17	1.360473
C15	H27	1.089465
C15	H26	1.089789
C15	H28	1.088645
C16	H31	1.090543
C16	C18	1.521035
C16	H30	1.089601
C17	H32	1.080858
C17	C19	1.420336
C18	H33	1.088773
C18	H35	1.090516
C18	H34	1.090298
C19	C21	1.358924
C19	H36	1.079750
C21	H37	1.078435

Total SCF energy

	Value	Units
Total Energy	-1633.82782626	Eh
Nuclear Repulsion	1868.66725404	Eh
Electronic Energy	-3502.49508030	Eh
One Electron Energy	-5951.21606376	Eh
Two Electron Energy	2448.72098346	Eh
Potential Energy	-3262.75337590	Eh
Kinetic Energy	1628.92554964	Eh
Virial Ratio	2.00300952
Dispersion correction	-0.016293907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.10938	27.05366	-1.05572
y	-1.71256	3.71366	2.00110
z	-1.61901	2.97948	1.36046
μ [Debye]			6.71045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82782626	Eh
Final Single Point Energy	-1633.84412017
Nuclear Repulsion	1868.66725404	Eh
Dispersion correction	-0.016293907	Eh

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