ethaboxam_CONF245_gas

Title:	ethaboxam_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397082
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_CONF245_gas
S	-1.999830	-0.406308	1.788897
S	3.355410	0.236805	1.797658
O	0.634985	-1.564183	1.496413
N	1.189374	-0.768560	-0.546108
N	-2.979710	0.577164	-0.377727
N	-4.445318	0.664053	1.429292
N	3.370415	-2.021799	-2.782156
C	-1.721882	0.180026	-0.682884
C	-1.012849	-0.371364	0.355161
C	-1.243896	0.356519	-2.096684
C	2.547987	-1.246377	-0.424443
C	-3.264811	0.339858	0.874602
C	0.317351	-0.946426	0.496200
C	3.493236	-0.225467	0.147027
C	-2.361215	0.586856	-3.104020
C	-5.545121	1.172812	0.634183
C	4.481397	0.467949	-0.484821
C	-6.252428	0.107218	-0.189146
C	5.136929	1.387097	0.374990
C	3.012125	-1.689854	-1.742308
C	4.627926	1.367661	1.635589
H	-0.554332	1.208822	-2.136863
H	-0.665717	-0.521133	-2.394359
H	2.518459	-2.126645	0.223668
H	1.044787	0.004152	-1.175015
H	-2.919090	1.494275	-2.884302
H	-3.067482	-0.242080	-3.107516
H	-1.941728	0.675820	-4.105755
H	-4.647459	0.318954	2.350527
H	-6.242010	1.651618	1.323007
H	-5.157236	1.954267	-0.018867
H	4.740109	0.322766	-1.524598
H	-7.073878	0.549676	-0.753498
H	-5.564864	-0.349254	-0.899447
H	-6.667351	-0.677984	0.443567
H	5.948677	2.028693	0.066370
H	4.939292	1.960561	2.481033

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	1.740963
S1	C12	1.729993
S2	C21	1.710087
S2	C14	1.719673
O3	C13	1.217761
N4	H25	1.006734
N4	C11	1.445317
N4	C13	1.370572
N5	C8	1.353872
N5	C12	1.306111
N6	C16	1.449345
N6	C12	1.344016
N6	H29	1.004305
N7	C20	1.148844
C8	C9	1.372697
C8	C10	1.502814
C9	C13	1.456029
C10	C15	1.521901
C10	H22	1.097057
C10	H23	1.092325
C11	H24	1.093523
C11	C14	1.504105
C11	C20	1.465900
C14	C17	1.362542
C15	H28	1.089659
C15	H26	1.087617
C15	H27	1.089018
C16	H31	1.089771
C16	H30	1.090591
C16	C18	1.521067
C17	C19	1.419095
C17	H32	1.081271
C18	H33	1.090432
C18	H35	1.090426
C18	H34	1.088870
C19	C21	1.359622
C19	H36	1.079734
C21	H37	1.078543

Total SCF energy

	Value	Units
Total Energy	-1633.82757980	Eh
Nuclear Repulsion	1886.40011203	Eh
Electronic Energy	-3520.22769182	Eh
One Electron Energy	-5986.71261699	Eh
Two Electron Energy	2466.48492517	Eh
Potential Energy	-3262.76432268	Eh
Kinetic Energy	1628.93674288	Eh
Virial Ratio	2.00300247
Dispersion correction	-0.016694509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.47251	22.93634	-1.53617
y	8.93116	-7.46160	1.46956
z	-13.52995	14.12583	0.59588
μ [Debye]			5.61185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8275798	Eh
Final Single Point Energy	-1633.8442743
Nuclear Repulsion	1886.40011203	Eh
Dispersion correction	-0.016694509	Eh

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