ethaboxam_CONF239_octanol

Title:	ethaboxam_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397027
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_CONF239_octanol
S	-2.564922	0.308189	-1.362206
S	3.128152	-1.923521	0.763768
O	0.128789	-0.024295	-2.297516
N	1.277319	0.234215	-0.369783
N	-2.831115	0.273588	1.201139
N	-4.846598	0.375848	0.035637
N	3.383396	2.478303	-1.834796
C	-1.502775	0.216006	0.966994
C	-1.136509	0.234634	-0.361154
C	-0.572971	0.123531	2.141632
C	2.555417	0.129617	-1.021694
C	-3.518458	0.324553	0.082224
C	0.118075	0.144369	-1.082869
C	3.571796	-0.514092	-0.121802
C	-1.253345	-0.222079	3.456420
C	-5.613813	0.420417	-1.190783
C	4.879629	-0.194878	0.074319
C	-7.096724	0.349945	-0.895843
C	5.536423	-1.102349	0.950482
C	3.029438	1.445349	-1.477340
C	4.712974	-2.088644	1.392064
H	0.197144	-0.622775	1.933185
H	-0.046936	1.078294	2.252687
H	2.426554	-0.480180	-1.920898
H	1.275722	0.646525	0.551395
H	-0.503995	-0.295574	4.244857
H	-1.772404	-1.178738	3.403124
H	-1.975341	0.536319	3.755171
H	-5.330612	0.400571	0.921468
H	-5.388127	1.338855	-1.742562
H	-5.327823	-0.419313	-1.832617
H	5.367630	0.654197	-0.384680
H	-7.658989	0.390248	-1.827644
H	-7.357986	-0.578724	-0.387441
H	-7.420759	1.186408	-0.275412
H	6.574801	-1.017441	1.236920
H	4.945723	-2.895577	2.070787

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	1.730860
S1	C9	1.745818
S2	C14	1.722656
S2	C21	1.712800
O3	C13	1.226348
N4	H25	1.009243
N4	C13	1.363969
N4	C11	1.438563
N5	C12	1.314157
N5	C8	1.350047
N6	C12	1.329946
N6	H29	1.009741
N6	C16	1.447312
N7	C20	1.148936
C8	C10	1.500954
C8	C9	1.377852
C9	C13	1.450173
C10	C15	1.520205
C10	H23	1.095727
C10	H22	1.092474
C11	C20	1.470870
C11	C14	1.502396
C11	H24	1.094087
C14	C17	1.360437
C15	H26	1.090211
C15	H27	1.089706
C15	H28	1.088898
C16	H30	1.094953
C16	C18	1.513599
C16	H31	1.094937
C17	C19	1.422162
C17	H32	1.081551
C18	H35	1.090690
C18	H33	1.089045
C18	H34	1.090485
C19	H36	1.080502
C19	C21	1.358617
C21	H37	1.079805

Solvation input


CPCM Dielectric	-0.03717057Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85777240	Eh
Nuclear Repulsion	1867.01474242	Eh
Electronic Energy	-3500.87251482	Eh
One Electron Energy	-5947.88064413	Eh
Two Electron Energy	2447.00812931	Eh
Potential Energy	-3262.72228653	Eh
Kinetic Energy	1628.86451412	Eh
Virial Ratio	2.00306548
Dispersion correction	-0.016025447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.67771	19.08651	-1.59120
y	-0.40491	-0.70105	-1.10596
z	12.28347	-10.02557	2.25790
μ [Debye]			7.56294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8577724	Eh
Final Single Point Energy	-1633.87379785
CPCM Dielectric	-0.03717057	Eh
Nuclear Repulsion	1867.01474242	Eh
Dispersion correction	-0.016025447	Eh

Report data

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