ethaboxam_CONF225_gas

Title:	ethaboxam_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397088
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_CONF225_gas
S	-2.330328	-0.727936	1.475653
S	3.176274	0.880430	1.487248
O	0.395530	-1.551853	1.421872
N	1.091537	-0.666254	-0.535211
N	-3.156605	0.533955	-0.609403
N	-4.818245	0.178240	0.983232
N	3.281026	-2.305030	-2.512634
C	-1.843310	0.272699	-0.823555
C	-1.203849	-0.399088	0.187041
C	-1.279590	0.708393	-2.143114
C	2.455927	-1.091107	-0.346646
C	-3.551509	0.070473	0.546305
C	0.141972	-0.912566	0.417240
C	3.381209	0.043092	-0.001903
C	-1.166512	-0.444122	-3.141051
C	-5.803518	0.968534	0.272513
C	4.402495	0.569380	-0.732430
C	-5.649464	2.467664	0.480221
C	5.028685	1.666221	-0.083348
C	2.924362	-1.781565	-1.554081
C	4.466714	1.943946	1.122389
H	-1.952208	1.467696	-2.541690
H	-0.317110	1.213932	-2.019315
H	2.444419	-1.822643	0.466943
H	0.923033	0.015379	-1.254515
H	-2.142646	-0.897732	-3.307858
H	-0.495025	-1.227511	-2.790384
H	-0.793867	-0.088128	-4.101181
H	-5.013980	-0.074011	1.935469
H	-5.729187	0.726717	-0.787151
H	-6.785744	0.632963	0.607082
H	4.703925	0.185362	-1.697140
H	-4.680085	2.808192	0.119824
H	-6.421089	3.007140	-0.069719
H	-5.740287	2.737456	1.532809
H	5.858897	2.217866	-0.498400
H	4.744790	2.719335	1.818282

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	1.742876
S1	C12	1.729863
S2	C14	1.720670
S2	C21	1.711556
O3	C13	1.217483
N4	C13	1.367299
N4	C11	1.441394
N4	H25	1.005194
N5	C8	1.356046
N5	C12	1.306302
N6	C12	1.344299
N6	H29	1.004340
N6	C16	1.449293
N7	C20	1.148934
C8	C9	1.371682
C8	C10	1.499615
C9	C13	1.458727
C10	H22	1.089871
C10	C15	1.528710
C10	H23	1.094195
C11	C14	1.503796
C11	H24	1.094168
C11	C20	1.467673
C14	C17	1.361497
C15	H28	1.089700
C15	H26	1.089231
C15	H27	1.089752
C16	H31	1.090556
C16	C18	1.521271
C16	H30	1.089444
C17	C19	1.420029
C17	H32	1.081201
C18	H33	1.088825
C18	H35	1.090403
C18	H34	1.090355
C19	C21	1.358950
C19	H36	1.079737
C21	H37	1.078342

Total SCF energy

	Value	Units
Total Energy	-1633.82746793	Eh
Nuclear Repulsion	1888.19456732	Eh
Electronic Energy	-3522.02203524	Eh
One Electron Energy	-5990.16365263	Eh
Two Electron Energy	2468.14161738	Eh
Potential Energy	-3262.75945272	Eh
Kinetic Energy	1628.93198480	Eh
Virial Ratio	2.00300533
Dispersion correction	-0.017104799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.60163	18.22007	-1.38156
y	12.21718	-10.45971	1.75747
z	-11.79130	12.17092	0.37962
μ [Debye]			5.76351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82746793	Eh
Final Single Point Energy	-1633.84457273
Nuclear Repulsion	1888.19456732	Eh
Dispersion correction	-0.017104799	Eh

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