ethaboxam_CONF205_gas

Title:	ethaboxam_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397093
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_CONF205_gas
S	-2.659953	-1.062142	-1.156614
S	3.017859	-0.541809	1.873088
O	0.097741	-1.920729	-1.311081
N	1.122971	-0.055162	-0.549082
N	-3.054450	0.980401	0.358714
N	-5.018445	0.049835	-0.486731
N	3.294139	0.390699	-3.148269
C	-1.709385	0.810381	0.294882
C	-1.283800	-0.231585	-0.486824
C	-0.868162	1.772287	1.075709
C	2.446380	-0.533465	-0.848300
C	-3.679590	0.084240	-0.354730
C	0.013692	-0.812783	-0.819856
C	3.412153	-0.160450	0.241060
C	-0.570728	3.047438	0.285814
C	-5.879109	0.901906	0.309619
C	4.630685	0.437082	0.150240
C	-6.038841	0.437240	1.749400
C	5.261296	0.583464	1.414985
C	2.924346	-0.026660	-2.143764
C	4.503977	0.098129	2.432810
H	-1.425681	2.035601	1.975363
H	0.053796	1.299301	1.418121
H	2.377551	-1.621879	-0.938924
H	1.028046	0.930682	-0.373085
H	0.026354	3.740511	0.877827
H	-1.496219	3.549570	0.007530
H	-0.026855	2.845645	-0.639439
H	-5.427580	-0.769574	-0.900040
H	-5.469225	1.910769	0.284187
H	-6.846580	0.939018	-0.192426
H	5.067113	0.760743	-0.784086
H	-6.705072	1.108007	2.292595
H	-6.462693	-0.566219	1.801239
H	-5.077463	0.431918	2.260616
H	6.231440	1.036078	1.555213
H	4.737648	0.087938	3.485475

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	1.731147
S1	C9	1.741333
S2	C21	1.712120
S2	C14	1.721748
O3	C13	1.214871
N4	C13	1.370331
N4	C11	1.438651
N4	H25	1.005920
N5	C12	1.304955
N5	C8	1.357270
N6	C16	1.449462
N6	C12	1.345786
N6	H29	1.004812
N7	C20	1.148898
C8	C9	1.370358
C8	C10	1.497535
C9	C13	1.460201
C10	H22	1.090660
C10	C15	1.529186
C10	H23	1.091315
C11	C20	1.470894
C11	H24	1.094347
C11	C14	1.502852
C14	C17	1.360189
C15	H28	1.092067
C15	H27	1.089088
C15	H26	1.089650
C16	H30	1.089246
C16	H31	1.090608
C16	C18	1.521315
C17	H32	1.080829
C17	C19	1.420802
C18	H35	1.088861
C18	H34	1.090536
C18	H33	1.090345
C19	C21	1.358326
C19	H36	1.079677
C21	H37	1.078336

Total SCF energy

	Value	Units
Total Energy	-1633.82830432	Eh
Nuclear Repulsion	1884.57627462	Eh
Electronic Energy	-3518.40457895	Eh
One Electron Energy	-5982.81113380	Eh
Two Electron Energy	2464.40655485	Eh
Potential Energy	-3262.76537890	Eh
Kinetic Energy	1628.93707457	Eh
Virial Ratio	2.00300271
Dispersion correction	-0.017112657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32026	16.10557	-1.21469
y	15.16089	-14.40190	0.75898
z	11.30555	-9.52026	1.78529
μ [Debye]			5.81777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82830432	Eh
Final Single Point Energy	-1633.84541698
Nuclear Repulsion	1884.57627462	Eh
Dispersion correction	-0.017112657	Eh

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