ethaboxam_CONF223_gas

Title:	ethaboxam_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397089
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_CONF223_gas
S	-2.410778	-0.958229	1.306039
S	3.206888	0.813860	1.538879
O	0.323562	-1.742777	1.242870
N	1.085893	-0.565827	-0.527155
N	-3.162072	0.641255	-0.565118
N	-4.886164	0.003021	0.866533
N	3.207670	-2.105533	-2.658543
C	-1.837445	0.426108	-0.761674
C	-1.234579	-0.409722	0.143592
C	-1.217540	1.090993	-1.954140
C	2.438775	-1.040556	-0.394969
C	-3.600765	-0.017989	0.474023
C	0.104311	-0.957207	0.338961
C	3.398097	0.043692	0.012079
C	-1.066803	0.141375	-3.142577
C	-5.863663	0.874774	0.246477
C	4.448281	0.565318	-0.679801
C	-5.774824	2.321510	0.707756
C	5.108951	1.602235	0.030847
C	2.877055	-1.650679	-1.656669
C	4.542783	1.841671	1.242982
H	-1.868196	1.919261	-2.234375
H	-0.259352	1.552337	-1.697404
H	2.418531	-1.828767	0.364038
H	0.922045	0.172164	-1.188890
H	-0.636335	0.659609	-3.999220
H	-2.038926	-0.249001	-3.440741
H	-0.429153	-0.712053	-2.912188
H	-5.120003	-0.416948	1.748431
H	-5.731007	0.816770	-0.833445
H	-6.848383	0.461066	0.467758
H	4.745745	0.219504	-1.660085
H	-5.923390	2.408392	1.784585
H	-4.803265	2.745254	0.458161
H	-6.540411	2.922917	0.216608
H	5.964168	2.142123	-0.347371
H	4.840573	2.570674	1.979849

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	1.729847
S1	C9	1.742294
S2	C21	1.711305
S2	C14	1.720709
O3	C13	1.217474
N4	H25	1.004674
N4	C11	1.439837
N4	C13	1.366323
N5	C8	1.356303
N5	C12	1.306472
N6	C12	1.344156
N6	H29	1.004390
N6	C16	1.449112
N7	C20	1.148891
C8	C9	1.371702
C8	C10	1.499443
C9	C13	1.459635
C10	H22	1.089914
C10	C15	1.528685
C10	H23	1.094018
C11	H24	1.094430
C11	C14	1.503855
C11	C20	1.468409
C14	C17	1.361498
C15	H26	1.089819
C15	H27	1.089182
C15	H28	1.089961
C16	C18	1.521090
C16	H30	1.089584
C16	H31	1.090776
C17	C19	1.420106
C17	H32	1.081216
C18	H34	1.088937
C18	H33	1.090496
C18	H35	1.090431
C19	C21	1.359098
C19	H36	1.079780
C21	H37	1.078470

Total SCF energy

	Value	Units
Total Energy	-1633.82747722	Eh
Nuclear Repulsion	1884.92545654	Eh
Electronic Energy	-3518.75293376	Eh
One Electron Energy	-5983.60841341	Eh
Two Electron Energy	2464.85547964	Eh
Potential Energy	-3262.75699055	Eh
Kinetic Energy	1628.92951334	Eh
Virial Ratio	2.00300686
Dispersion correction	-0.017049198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30520	17.97303	-1.33216
y	13.80851	-12.08242	1.72608
z	-10.42007	10.91818	0.49811
μ [Debye]			5.68485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82747722	Eh
Final Single Point Energy	-1633.84452641
Nuclear Repulsion	1884.92545654	Eh
Dispersion correction	-0.017049198	Eh

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