ethaboxam_CONF203_gas

Title:	ethaboxam_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397094
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_CONF203_gas
S	-2.167887	-0.670591	1.427424
S	3.171841	-0.240417	1.753863
O	0.455458	-1.749093	0.877138
N	1.058111	-0.455502	-0.873122
N	-3.137847	0.799426	-0.450259
N	-4.606241	0.466300	1.327644
N	3.336125	-1.027805	-3.282291
C	-1.877517	0.478251	-0.834727
C	-1.171809	-0.299020	0.046813
C	-1.417155	1.011092	-2.155463
C	2.412095	-0.962071	-0.837545
C	-3.427528	0.276420	0.710179
C	0.158464	-0.894463	0.062372
C	3.331147	-0.161150	0.042808
C	-0.861368	2.430604	-2.038032
C	-5.704938	1.152564	0.677221
C	4.313117	0.707510	-0.327074
C	-6.413395	0.317735	-0.379025
C	4.946936	1.319978	0.784667
C	2.932050	-1.008952	-2.207154
C	4.427892	0.900609	1.969285
H	-0.688124	0.341940	-2.614289
H	-2.281876	1.024330	-2.819994
H	2.357476	-1.991973	-0.474865
H	0.939503	0.464278	-1.265285
H	-1.610147	3.101755	-1.619679
H	-0.569704	2.815017	-3.014841
H	0.013641	2.480735	-1.386156
H	-4.811682	-0.090776	2.137706
H	-6.401615	1.452931	1.460581
H	-5.315666	2.067327	0.231377
H	4.585516	0.894547	-1.356557
H	-7.233672	0.884609	-0.820223
H	-5.725817	0.044053	-1.177325
H	-6.830501	-0.595582	0.046151
H	5.751558	2.035205	0.701870
H	4.722859	1.203057	2.961679

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	1.742505
S1	C12	1.731463
S2	C14	1.720282
S2	C21	1.710559
O3	C13	1.217556
N4	H25	1.006904
N4	C11	1.446081
N4	C13	1.370110
N5	C8	1.356245
N5	C12	1.305399
N6	C12	1.344129
N6	H29	1.004361
N6	C16	1.449532
N7	C20	1.148717
C8	C9	1.370871
C8	C10	1.496729
C9	C13	1.457539
C10	H22	1.090767
C10	C15	1.528955
C10	H23	1.090651
C11	H24	1.093260
C11	C20	1.465735
C11	C14	1.503713
C14	C17	1.362222
C15	H26	1.089097
C15	H27	1.089494
C15	H28	1.092289
C16	H31	1.089542
C16	H30	1.090519
C16	C18	1.521350
C17	H32	1.081212
C17	C19	1.418736
C18	H34	1.088553
C18	H35	1.090367
C18	H33	1.090347
C19	H36	1.079732
C19	C21	1.359631
C21	H37	1.078576

Total SCF energy

	Value	Units
Total Energy	-1633.82831861	Eh
Nuclear Repulsion	1894.86932753	Eh
Electronic Energy	-3528.69764614	Eh
One Electron Energy	-6003.58595375	Eh
Two Electron Energy	2474.88830762	Eh
Potential Energy	-3262.76855666	Eh
Kinetic Energy	1628.94023805	Eh
Virial Ratio	2.00300077
Dispersion correction	-0.017005703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.19938	19.66487	-1.53451
y	14.23016	-12.95686	1.27329
z	-8.88452	9.84360	0.95909
μ [Debye]			5.62412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82831861	Eh
Final Single Point Energy	-1633.84532431
Nuclear Repulsion	1894.86932753	Eh
Dispersion correction	-0.017005703	Eh

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