ethaboxam_CONF107_octanol

Title:	ethaboxam_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397064
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_CONF107_octanol
S	-1.784159	1.460584	-0.809984
S	2.572350	-1.238133	-1.674165
O	1.063482	-0.099080	1.463114
N	1.228415	1.186291	-0.358224
N	-3.177749	0.012458	0.790756
N	-4.459122	1.222899	-0.738315
N	3.560938	2.291742	1.900855
C	-1.886075	-0.167869	1.155987
C	-0.954798	0.524325	0.417158
C	-1.615217	-1.136975	2.262305
C	2.665544	1.173555	-0.291186
C	-3.295362	0.840851	-0.214115
C	0.491510	0.505828	0.566101
C	3.256670	-0.197376	-0.486430
C	-1.251263	-2.519583	1.724314
C	-5.727101	0.654610	-0.316748
C	4.337275	-0.765906	0.111226
C	-6.039887	-0.677742	-0.974880
C	4.619983	-2.064447	-0.396198
C	3.158333	1.776942	0.956203
C	3.746699	-2.448034	-1.363828
H	-0.823083	-0.771912	2.912124
H	-2.520954	-1.211531	2.865633
H	3.013836	1.828809	-1.095564
H	0.818557	1.800496	-1.043343
H	-2.049227	-2.922933	1.099591
H	-1.091112	-3.215711	2.548270
H	-0.338756	-2.492994	1.129147
H	-4.457338	1.787893	-1.572843
H	-5.717438	0.551761	0.767668
H	-6.496644	1.386720	-0.558945
H	4.913648	-0.287881	0.891788
H	-5.291143	-1.430466	-0.727072
H	-7.008072	-1.045160	-0.632149
H	-6.084394	-0.582873	-2.060479
H	5.431703	-2.684549	-0.043434
H	3.721599	-3.381074	-1.906635

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	1.752227
S1	C12	1.738638
S2	C14	1.721099
S2	C21	1.714428
O3	C13	1.223805
N4	C13	1.363978
N4	C11	1.438748
N4	H25	1.007283
N5	C8	1.354376
N5	C12	1.307606
N6	C16	1.452047
N6	H29	1.007799
N6	C12	1.332323
N7	C20	1.148685
C8	C9	1.375601
C8	C10	1.495483
C9	C13	1.454075
C10	C15	1.527580
C10	H23	1.090836
C10	H22	1.087664
C11	C14	1.505657
C11	H24	1.094390
C11	C20	1.470679
C14	C17	1.359458
C15	H26	1.090741
C15	H27	1.090480
C15	H28	1.089771
C16	H30	1.089325
C16	H31	1.089422
C16	C18	1.518596
C17	H32	1.081661
C17	C19	1.422537
C18	H33	1.090238
C18	H35	1.090645
C18	H34	1.090799
C19	H36	1.080675
C19	C21	1.358702
C21	H37	1.079738

Solvation input


CPCM Dielectric	-0.04213445Eh
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	-1633.85456037	Eh
Nuclear Repulsion	1914.08318725	Eh
Electronic Energy	-3547.93774762	Eh
One Electron Energy	-6043.27299872	Eh
Two Electron Energy	2495.33525111	Eh
Potential Energy	-3262.72789069	Eh
Kinetic Energy	1628.87333032	Eh
Virial Ratio	2.00305808
Dispersion correction	-0.017330657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.34700	19.97137	-2.37564
y	-12.09090	12.47554	0.38463
z	2.21119	-5.62163	-3.41044
μ [Debye]			10.60959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85456037	Eh
Final Single Point Energy	-1633.87189102
CPCM Dielectric	-0.04213445	Eh
Nuclear Repulsion	1914.08318725	Eh
Dispersion correction	-0.017330657	Eh

Report data

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