ethaboxam_CONF263_octanol

Title:	ethaboxam_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397019
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_CONF263_octanol
S	-2.129863	1.205347	-0.559844
S	3.637377	-0.759188	1.736750
O	0.612145	0.872514	-1.323545
N	1.022701	-1.196669	-0.555181
N	-3.338266	-0.956896	0.146393
N	-4.725843	0.910181	0.079784
N	3.040364	-0.476357	-3.238549
C	-2.050882	-1.307334	-0.087335
C	-1.218549	-0.282490	-0.465435
C	-1.694861	-2.747538	0.107990
C	2.446883	-1.082265	-0.765186
C	-3.535710	0.324239	-0.055825
C	0.189298	-0.157841	-0.809608
C	3.152943	-0.161860	0.195223
C	-1.344933	-3.060130	1.561908
C	-4.957826	2.337451	0.019502
C	3.463926	1.157855	0.059754
C	-4.645376	3.065122	1.316979
C	4.098301	1.690874	1.212615
C	2.755872	-0.708763	-2.150081
C	4.251821	0.767754	2.200752
H	-2.558886	-3.344665	-0.188047
H	-0.883647	-3.046300	-0.557126
H	2.845715	-2.094179	-0.649170
H	0.726268	-1.969554	0.017691
H	-1.116925	-4.119645	1.680303
H	-2.178053	-2.821336	2.223308
H	-0.478468	-2.492209	1.905540
H	-5.461376	0.324353	0.447220
H	-4.379761	2.758276	-0.807531
H	-6.004443	2.480329	-0.246347
H	3.256937	1.734815	-0.830670
H	-3.598511	2.957450	1.603622
H	-4.850497	4.130445	1.205713
H	-5.261489	2.689337	2.134569
H	4.423699	2.717696	1.299912
H	4.699922	0.902005	3.174142

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	1.734010
S1	C9	1.747302
S2	C14	1.722725
S2	C21	1.710085
O3	C13	1.226606
N4	H25	1.006681
N4	C11	1.444121
N4	C13	1.355897
N5	C8	1.354545
N5	C12	1.311939
N6	C16	1.447256
N6	C12	1.333467
N6	H29	1.009561
N7	C20	1.148787
C8	C10	1.496359
C8	C9	1.373333
C9	C13	1.454657
C10	C15	1.527757
C10	H22	1.091209
C10	H23	1.090737
C11	C14	1.506005
C11	H24	1.093845
C11	C20	1.467281
C14	C17	1.362611
C15	H26	1.090219
C15	H27	1.090212
C15	H28	1.091503
C16	H30	1.093269
C16	H31	1.089264
C16	C18	1.520058
C17	C19	1.419729
C17	H32	1.081010
C18	H34	1.090581
C18	H33	1.090726
C18	H35	1.090533
C19	H36	1.080679
C19	C21	1.360931
C21	H37	1.079956

Solvation input


CPCM Dielectric	-0.04312749Eh
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	-1633.85522730	Eh
Nuclear Repulsion	1902.54376654	Eh
Electronic Energy	-3536.39899384	Eh
One Electron Energy	-6019.62614407	Eh
Two Electron Energy	2483.22715023	Eh
Potential Energy	-3262.71977554	Eh
Kinetic Energy	1628.86454824	Eh
Virial Ratio	2.00306390
Dispersion correction	-0.017200791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.21648	17.31926	-1.89722
y	0.60678	-1.40850	-0.80172
z	11.23472	-8.25181	2.98291
μ [Debye]			9.21378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8552273	Eh
Final Single Point Energy	-1633.87242809
CPCM Dielectric	-0.04312749	Eh
Nuclear Repulsion	1902.54376654	Eh
Dispersion correction	-0.017200791	Eh

Report data

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