ethaboxam_CONF105_octanol

Title:	ethaboxam_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397065
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_CONF105_octanol
S	-1.815253	-0.408099	-1.295038
S	2.798829	-2.129799	-0.384573
O	1.117634	0.786994	1.063627
N	1.120295	0.316446	-1.130859
N	-3.163533	0.362317	0.754620
N	-4.477764	-0.534065	-0.952350
N	3.248472	2.960718	-0.608822
C	-1.865734	0.624659	1.042522
C	-0.961079	0.297093	0.061053
C	-1.562722	1.207216	2.385053
C	2.543637	0.512178	-1.217935
C	-3.306572	-0.168214	-0.431946
C	0.478648	0.492636	0.063603
C	3.323296	-0.491799	-0.413613
C	-1.282112	0.120113	3.421278
C	-5.739762	-0.274091	-0.282852
C	4.471956	-0.321844	0.293435
C	-6.211960	1.164086	-0.411830
C	4.939229	-1.534564	0.871218
C	2.930443	1.882902	-0.847199
C	4.133563	-2.591431	0.587574
H	-0.719417	1.892745	2.329601
H	-2.432771	1.786695	2.698209
H	2.803441	0.402267	-2.275406
H	0.618020	0.368581	-2.004363
H	-1.121199	0.565795	4.403494
H	-0.392268	-0.455236	3.165927
H	-2.119527	-0.573723	3.505053
H	-4.515403	-0.811024	-1.920729
H	-6.470757	-0.953133	-0.720117
H	-5.639916	-0.549316	0.766901
H	4.971226	0.630706	0.409512
H	-7.173053	1.286169	0.089526
H	-5.506912	1.857413	0.046822
H	-6.342127	1.447775	-1.456880
H	5.829325	-1.607376	1.479742
H	4.244254	-3.616939	0.907035

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	1.750969
S1	C12	1.739685
S2	C21	1.714552
S2	C14	1.720161
O3	C13	1.222701
N4	H25	1.008964
N4	C13	1.367294
N4	C11	1.439373
N5	C8	1.354988
N5	C12	1.307617
N6	C12	1.332801
N6	H29	1.007909
N6	C16	1.452051
N7	C20	1.148762
C8	C9	1.374402
C8	C10	1.494516
C9	C13	1.452948
C10	H23	1.091260
C10	C15	1.527841
C10	H22	1.088204
C11	C20	1.471716
C11	H24	1.094451
C11	C14	1.504251
C14	C17	1.359493
C15	H28	1.090729
C15	H26	1.090538
C15	H27	1.089978
C16	H31	1.089816
C16	H30	1.089336
C16	C18	1.519197
C17	C19	1.422275
C17	H32	1.081710
C18	H34	1.090026
C18	H35	1.090666
C18	H33	1.090854
C19	C21	1.358867
C19	H36	1.080682
C21	H37	1.079803

Solvation input


CPCM Dielectric	-0.04170397Eh
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	-1633.85525805	Eh
Nuclear Repulsion	1908.00472576	Eh
Electronic Energy	-3541.85998381	Eh
One Electron Energy	-6031.14967895	Eh
Two Electron Energy	2489.28969514	Eh
Potential Energy	-3262.73342191	Eh
Kinetic Energy	1628.87816386	Eh
Virial Ratio	2.00305553
Dispersion correction	-0.017094363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.61487	20.23220	-2.38267
y	2.25756	-4.35286	-2.09529
z	10.34847	-12.80466	-2.45619
μ [Debye]			10.19899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85525805	Eh
Final Single Point Energy	-1633.87235241
CPCM Dielectric	-0.04170397	Eh
Nuclear Repulsion	1908.00472576	Eh
Dispersion correction	-0.017094363	Eh

Report data

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