ethaboxam_CONF169_octanol

Title:	ethaboxam_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397048
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_CONF169_octanol
S	-2.046583	-1.102668	1.442309
S	3.482004	1.555469	-0.115120
O	0.648879	-1.900298	0.943360
N	1.147464	-0.653598	-0.865618
N	-3.138249	0.323342	-0.402343
N	-4.575016	-0.189608	1.358398
N	3.546202	-1.040344	-3.209953
C	-1.862800	0.103071	-0.805281
C	-1.090043	-0.634400	0.057022
C	-1.455447	0.708668	-2.111374
C	2.542542	-1.015834	-0.794970
C	-3.387023	-0.240705	0.754591
C	0.284914	-1.108189	0.080873
C	3.363775	-0.147527	0.116020
C	-0.957382	2.143656	-1.945979
C	-5.682852	0.590165	0.838364
C	4.069026	-0.547956	1.209574
C	-5.556239	2.079907	1.107354
C	4.718752	0.530536	1.867217
C	3.096910	-1.026199	-2.152497
C	4.487213	1.724959	1.259668
H	-0.709241	0.094684	-2.617838
H	-2.331370	0.708994	-2.761842
H	2.616712	-2.041610	-0.423551
H	0.904762	0.142267	-1.434882
H	-0.706301	2.574149	-2.915480
H	-0.067728	2.200448	-1.315805
H	-1.723523	2.771395	-1.490159
H	-4.673892	-0.588373	2.278399
H	-5.772733	0.402925	-0.232124
H	-6.586085	0.197951	1.304452
H	4.122265	-1.578559	1.532799
H	-5.491480	2.286050	2.176495
H	-4.674862	2.499993	0.622649
H	-6.431057	2.603188	0.718650
H	5.326766	0.420581	2.753650
H	4.852239	2.699681	1.547598

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	1.735718
S1	C9	1.747359
S2	C14	1.722672
S2	C21	1.711495
O3	C13	1.226292
N4	C11	1.443069
N4	C13	1.358856
N4	H25	1.008150
N5	C12	1.310929
N5	C8	1.355599
N6	C16	1.451131
N6	C12	1.333612
N6	H29	1.007567
N7	C20	1.149033
C8	C9	1.372801
C8	C10	1.496183
C9	C13	1.454494
C10	H22	1.091011
C10	C15	1.527945
C10	H23	1.091032
C11	C14	1.502759
C11	H24	1.093467
C11	C20	1.466394
C14	C17	1.361463
C15	H28	1.090321
C15	H26	1.090091
C15	H27	1.091709
C16	C18	1.519117
C16	H31	1.089449
C16	H30	1.090450
C17	H32	1.081412
C17	C19	1.420487
C18	H34	1.090063
C18	H33	1.090757
C18	H35	1.090972
C19	C21	1.359916
C19	H36	1.080525
C21	H37	1.079922

Solvation input


CPCM Dielectric	-0.03720592Eh
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	-1633.85609688	Eh
Nuclear Repulsion	1892.24292533	Eh
Electronic Energy	-3526.09902221	Eh
One Electron Energy	-5998.62644635	Eh
Two Electron Energy	2472.52742414	Eh
Potential Energy	-3262.72654750	Eh
Kinetic Energy	1628.87045062	Eh
Virial Ratio	2.00306080
Dispersion correction	-0.017236002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.17256	19.24261	-1.92995
y	13.65624	-12.22621	1.43003
z	-0.63125	2.09217	1.46093
μ [Debye]			7.14603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85609688	Eh
Final Single Point Energy	-1633.87333288
CPCM Dielectric	-0.03720592	Eh
Nuclear Repulsion	1892.24292533	Eh
Dispersion correction	-0.017236002	Eh

Report data

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