ethaboxam_CONF95_octanol

Title:	ethaboxam_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396995
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_CONF95_octanol
S	-2.102593	0.869932	-0.701627
S	2.682029	-1.394060	-1.464673
O	1.033566	-0.002886	1.542507
N	0.933571	0.965868	-0.470223
N	-3.201823	-0.625892	1.075198
N	-4.698853	0.216384	-0.501770
N	3.109376	2.823236	1.414582
C	-1.882249	-0.603264	1.374179
C	-1.093153	0.146352	0.532167
C	-1.418987	-1.435004	2.527758
C	2.353875	1.193635	-0.488754
C	-3.477792	0.091254	0.015447
C	0.345282	0.350270	0.594340
C	3.170803	-0.071826	-0.476352
C	-0.863002	-2.781758	2.067918
C	-5.053330	1.122241	-1.573852
C	4.328831	-0.343946	0.181884
C	-5.278414	2.554680	-1.116349
C	4.833497	-1.640370	-0.115077
C	2.770156	2.085757	0.602255
C	4.046251	-2.318838	-0.990163
H	-0.667170	-0.904047	3.107644
H	-2.275919	-1.601546	3.181766
H	2.561623	1.741719	-1.413072
H	0.416688	1.298778	-1.268398
H	-1.610872	-3.349115	1.512647
H	-0.562318	-3.381135	2.927782
H	0.009848	-2.658594	1.426733
H	-5.445597	-0.193512	0.040547
H	-4.279742	1.080175	-2.345471
H	-5.957045	0.730574	-2.037940
H	4.808841	0.345672	0.863214
H	-4.382108	2.986189	-0.669017
H	-5.556918	3.177918	-1.966842
H	-6.083275	2.608592	-0.382764
H	5.736964	-2.047635	0.316010
H	4.185111	-3.318314	-1.374530

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	1.750653
S1	C12	1.735427
S2	C21	1.715073
S2	C14	1.721622
O3	C13	1.223713
N4	C13	1.363209
N4	C11	1.438570
N4	H25	1.007512
N5	C8	1.353210
N5	C12	1.309019
N6	C16	1.447616
N6	C12	1.331976
N6	H29	1.009826
N7	C20	1.148399
C8	C10	1.495710
C8	C9	1.376074
C9	C13	1.454147
C10	H22	1.087847
C10	C15	1.527848
C10	H23	1.090777
C11	H24	1.094495
C11	C20	1.469514
C11	C14	1.506292
C14	C17	1.359541
C15	H26	1.090655
C15	H28	1.090025
C15	H27	1.090426
C16	C18	1.520478
C16	H30	1.093437
C16	H31	1.088798
C17	C19	1.422529
C17	H32	1.081755
C18	H33	1.090720
C18	H35	1.090346
C18	H34	1.090563
C19	H36	1.080719
C19	C21	1.358621
C21	H37	1.079802

Solvation input


CPCM Dielectric	-0.04256079Eh
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	-1633.85476256	Eh
Nuclear Repulsion	1918.42479416	Eh
Electronic Energy	-3552.27955672	Eh
One Electron Energy	-6051.73993826	Eh
Two Electron Energy	2499.46038154	Eh
Potential Energy	-3262.72586739	Eh
Kinetic Energy	1628.87110484	Eh
Virial Ratio	2.00305958
Dispersion correction	-0.017288618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72075	15.19838	-2.52237
y	-3.56952	3.39647	-0.17305
z	1.14139	-4.43650	-3.29511
μ [Debye]			10.55689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85476256	Eh
Final Single Point Energy	-1633.87205118
CPCM Dielectric	-0.04256079	Eh
Nuclear Repulsion	1918.42479416	Eh
Dispersion correction	-0.017288618	Eh

Report data

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