ethaboxam_CONF94_octanol

Title:	ethaboxam_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396996
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_CONF94_octanol
S	-1.905671	0.943063	0.527148
S	3.021163	1.898143	-0.677391
O	0.931760	-1.643535	-0.339266
N	0.972523	0.100779	1.074906
N	-3.324211	-0.987059	-0.417540
N	-4.555423	0.918071	0.125502
N	3.118350	-2.338905	2.209643
C	-2.049581	-1.440744	-0.387760
C	-1.114404	-0.557313	0.096822
C	-1.792728	-2.823580	-0.893825
C	2.398215	-0.007428	1.256175
C	-3.415473	0.237992	0.035108
C	0.317169	-0.761678	0.244688
C	3.179976	0.328472	0.015357
C	-1.527046	-2.835834	-2.397468
C	-4.650105	2.299862	0.546464
C	4.045028	-0.440766	-0.698584
C	-6.099442	2.710311	0.697989
C	4.593870	0.244328	-1.816454
C	2.792168	-1.329982	1.767482
C	4.127622	1.515969	-1.928988
H	-0.955504	-3.277518	-0.367134
H	-2.676102	-3.426821	-0.677592
H	2.658901	0.701781	2.047228
H	0.471574	0.615458	1.783344
H	-2.367617	-2.418241	-2.952821
H	-1.373153	-3.857466	-2.746465
H	-0.636979	-2.260002	-2.649681
H	-5.372242	0.471781	-0.267369
H	-4.135346	2.421027	1.504582
H	-4.149323	2.954287	-0.174912
H	4.284209	-1.464952	-0.446812
H	-6.608210	2.102419	1.446514
H	-6.156948	3.750628	1.014816
H	-6.640008	2.620065	-0.245305
H	5.295509	-0.198671	-2.508632
H	4.368219	2.249880	-2.683501

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	1.749975
S1	C12	1.737449
S2	C14	1.723075
S2	C21	1.713710
O3	C13	1.223273
N4	C11	1.441237
N4	H25	1.008825
N4	C13	1.364765
N5	C8	1.353292
N5	C12	1.309186
N6	C16	1.447591
N6	H29	1.010305
N6	C12	1.330475
N7	C20	1.148837
C8	C9	1.374709
C8	C10	1.494761
C9	C13	1.453627
C10	H23	1.091332
C10	C15	1.526984
C10	H22	1.088305
C11	C14	1.504529
C11	H24	1.093938
C11	C20	1.471660
C14	C17	1.360057
C15	H27	1.090511
C15	H26	1.090578
C15	H28	1.089685
C16	C18	1.513937
C16	H31	1.095189
C16	H30	1.094371
C17	H32	1.081459
C17	C19	1.421343
C18	H34	1.089011
C18	H33	1.090260
C18	H35	1.090944
C19	C21	1.359089
C19	H36	1.080581
C21	H37	1.079723

Solvation input


CPCM Dielectric	-0.04175750Eh
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	-1633.85664938	Eh
Nuclear Repulsion	1897.06819798	Eh
Electronic Energy	-3530.92484736	Eh
One Electron Energy	-6009.01646931	Eh
Two Electron Energy	2478.09162195	Eh
Potential Energy	-3262.72591357	Eh
Kinetic Energy	1628.86926419	Eh
Virial Ratio	2.00306187
Dispersion correction	-0.016577228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.75791	19.44541	-2.31250
y	0.84504	2.78994	3.63498
z	-6.58023	6.87078	0.29055
μ [Debye]			10.97549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85664938	Eh
Final Single Point Energy	-1633.87322661
CPCM Dielectric	-0.0417575	Eh
Nuclear Repulsion	1897.06819798	Eh
Dispersion correction	-0.016577228	Eh

Report data

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