ethaboxam_CONF16_water

Title:	ethaboxam_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274302
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF16_water
S	-1.790308	0.933970	-0.389033
S	3.155869	-0.184184	1.707349
O	0.484834	-2.306287	-0.447475
N	1.009644	-0.149613	-0.838775
N	-3.556535	-0.906908	-0.082594
N	-4.445304	1.248376	-0.146969
N	3.214060	0.235771	-3.380337
C	-2.369717	-1.547461	-0.197229
C	-1.269549	-0.738581	-0.375223
C	-2.380145	-3.038118	-0.086998
C	2.421101	-0.410337	-0.972272
C	-3.422584	0.393180	-0.171959
C	0.117887	-1.138419	-0.547496
C	3.248273	0.303998	0.058125
C	-2.093558	-3.505792	1.338774
C	-4.298776	2.681286	0.012560
C	4.103259	1.351641	-0.100240
C	-4.065012	3.111405	1.450261
C	4.692334	1.766610	1.124928
C	2.873471	-0.050878	-2.319615
C	4.269014	1.026894	2.184079
H	-3.368527	-3.387366	-0.386809
H	-1.662206	-3.480678	-0.773884
H	2.565930	-1.490610	-0.883229
H	0.738090	0.821822	-0.888174
H	-1.105374	-3.192681	1.673955
H	-2.136042	-4.593524	1.394872
H	-2.826899	-3.108785	2.040879
H	-5.333876	0.844136	0.114463
H	-3.490072	3.028188	-0.634746
H	-5.205407	3.142397	-0.374463
H	4.313251	1.816968	-1.053704
H	-4.907207	2.828027	2.081873
H	-3.161732	2.664174	1.866720
H	-3.956121	4.194620	1.502334
H	5.398201	2.580046	1.208431
H	4.549858	1.128272	3.221523

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	1.751801
S1	C12	1.733176
S2	C14	1.722440
S2	C21	1.712622
O3	C13	1.228239
N4	C11	1.441530
N4	C13	1.363016
N4	H25	1.009885
N5	C8	1.353509
N5	C12	1.310022
N6	C16	1.449190
N6	C12	1.333395
N6	H29	1.010602
N7	C20	1.150348
C8	C10	1.494763
C8	C9	1.377076
C9	C13	1.454141
C10	C15	1.527638
C10	H22	1.090303
C10	H23	1.087708
C11	C14	1.502067
C11	C20	1.466009
C11	H24	1.093569
C14	C17	1.361483
C15	H28	1.090117
C15	H27	1.090006
C15	H26	1.089446
C16	C18	1.518760
C16	H30	1.092405
C16	H31	1.088297
C17	C19	1.421353
C17	H32	1.081536
C18	H34	1.090582
C18	H33	1.090197
C18	H35	1.089919
C19	C21	1.359478
C19	H36	1.080231
C21	H37	1.079556

Solvation input


CPCM Dielectric	-0.04063726Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85079576	Eh
Nuclear Repulsion	1886.57662490	Eh
Electronic Energy	-3520.42742066	Eh
One Electron Energy	-5987.14152322	Eh
Two Electron Energy	2466.71410256	Eh
Potential Energy	-3262.70678790	Eh
Kinetic Energy	1628.85599214	Eh
Virial Ratio	2.00306645
Dispersion correction	-0.016407674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.46788	16.75435	-1.71353
y	3.53395	-0.57103	2.96292
z	9.42638	-7.51473	1.91166
μ [Debye]			9.96486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85079576	Eh
CPCM Dielectric	-0.04063726	Eh
Nuclear Repulsion	1886.5766249	Eh
Dispersion correction	-0.016407674	Eh

Report data

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