ethaboxam_CONF235_water

Title:	ethaboxam_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396947
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_CONF235_water
S	-2.547345	-0.163471	1.118667
S	3.671512	1.108439	1.330316
O	0.062480	-1.057407	1.727529
N	1.130847	-0.753288	-0.236613
N	-2.924145	0.690149	-1.282631
N	-4.804786	0.837066	0.083421
N	3.194981	-3.355044	-0.922741
C	-1.626432	0.311003	-1.222037
C	-1.209677	-0.180952	-0.006179
C	-0.829720	0.428159	-2.483458
C	2.419196	-1.155374	0.268045
C	-3.532713	0.511206	-0.130477
C	0.030828	-0.691029	0.552465
C	3.456340	-0.080494	0.106889
C	-0.793608	-0.885756	-3.262648
C	-5.517694	0.577158	1.316609
C	4.252115	0.168242	-0.970832
C	-6.820712	1.345948	1.348415
C	5.048727	1.331765	-0.803021
C	2.861899	-2.384238	-0.402388
C	4.836775	1.941762	0.394585
H	-1.296426	1.196678	-3.099454
H	0.181428	0.788696	-2.287411
H	2.301599	-1.413605	1.323632
H	1.109108	-0.426923	-1.189961
H	-1.801352	-1.220285	-3.508040
H	-0.307666	-1.682078	-2.698938
H	-0.247370	-0.756885	-4.196610
H	-5.332637	1.145578	-0.720540
H	-5.709452	-0.494090	1.430922
H	-4.895093	0.884583	2.161195
H	4.272425	-0.454187	-1.855450
H	-7.363393	1.113044	2.263129
H	-6.648281	2.421824	1.323196
H	-7.460553	1.079621	0.505924
H	5.749334	1.694632	-1.540856
H	5.309477	2.833055	0.779640

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	1.728149
S1	C9	1.747839
S2	C14	1.719487
S2	C21	1.711098
O3	C13	1.231264
N4	H25	1.007898
N4	C13	1.355198
N4	C11	1.440901
N5	C12	1.315232
N5	C8	1.353323
N6	H29	1.010030
N6	C12	1.330454
N6	C16	1.447944
N7	C20	1.150728
C8	C10	1.496549
C8	C9	1.376232
C9	C13	1.452967
C10	C15	1.528010
C10	H22	1.089902
C10	H23	1.091257
C11	H24	1.093058
C11	C20	1.468187
C11	C14	1.502334
C14	C17	1.362575
C15	H27	1.089971
C15	H26	1.089805
C15	H28	1.089619
C16	H30	1.094263
C16	C18	1.513243
C16	H31	1.093374
C17	C19	1.420048
C17	H32	1.081841
C18	H34	1.089898
C18	H33	1.088783
C18	H35	1.090925
C19	H36	1.080242
C19	C21	1.360618
C21	H37	1.079869

Solvation input


CPCM Dielectric	-0.04434740Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85230317	Eh
Nuclear Repulsion	1868.41059965	Eh
Electronic Energy	-3502.26290282	Eh
One Electron Energy	-5950.65538603	Eh
Two Electron Energy	2448.39248321	Eh
Potential Energy	-3262.70641960	Eh
Kinetic Energy	1628.85411643	Eh
Virial Ratio	2.00306853
Dispersion correction	-0.016389835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.72645	19.15261	-1.57384
y	6.29142	-3.75801	2.53341
z	-10.58128	9.50574	-1.07553
μ [Debye]			8.05871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85230317	Eh
Final Single Point Energy	-1633.86869301
CPCM Dielectric	-0.0443474	Eh
Nuclear Repulsion	1868.41059965	Eh
Dispersion correction	-0.016389835	Eh

Report data

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