ethaboxam_CONF190_octanol

Title:	ethaboxam_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397041
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_CONF190_octanol
S	-2.336188	-0.000731	1.376477
S	3.654350	1.110282	-0.956997
O	0.339295	-0.902256	1.744922
N	1.122117	-0.844345	-0.369286
N	-3.098283	0.252926	-1.071913
N	-4.771056	0.685509	0.488939
N	3.386123	-2.920932	-1.766103
C	-1.800461	-0.126612	-1.122905
C	-1.188169	-0.306566	0.095312
C	-1.199147	-0.279905	-2.485373
C	2.449559	-1.247728	0.015719
C	-3.523504	0.353554	0.166119
C	0.134391	-0.703611	0.551975
C	3.417238	-0.117576	0.227757
C	-0.588696	1.023900	-2.996672
C	-5.250842	0.850355	1.844326
C	4.220783	0.076199	1.308906
C	-6.759197	0.981639	1.859654
C	5.040887	1.229322	1.181562
C	2.969580	-2.186929	-0.986279
C	4.837508	1.885681	0.008396
H	-0.464431	-1.086498	-2.507603
H	-1.996100	-0.590545	-3.162443
H	2.382214	-1.800084	0.956866
H	0.975087	-0.557105	-1.323427
H	-0.183504	0.887201	-3.999413
H	0.220398	1.378855	-2.356305
H	-1.340032	1.812499	-3.043702
H	-5.380381	0.935819	-0.276667
H	-4.955441	-0.018801	2.440134
H	-4.792938	1.729939	2.308840
H	4.227548	-0.583215	2.166023
H	-7.239704	0.090596	1.454761
H	-7.108123	1.116478	2.882506
H	-7.090314	1.845143	1.280689
H	5.744071	1.557192	1.933563
H	5.314685	2.789490	-0.340674

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	1.747245
S1	C12	1.732110
S2	C14	1.722643
S2	C21	1.712627
O3	C13	1.226608
N4	C11	1.439809
N4	H25	1.007229
N4	C13	1.357988
N5	C8	1.353141
N5	C12	1.312883
N6	C16	1.447219
N6	H29	1.009992
N6	C12	1.330711
N7	C20	1.149084
C8	C9	1.375259
C8	C10	1.497129
C9	C13	1.454425
C10	H22	1.091281
C10	H23	1.090896
C10	C15	1.527738
C11	C14	1.502866
C11	H24	1.093339
C11	C20	1.468510
C14	C17	1.360925
C15	H28	1.090232
C15	H27	1.091190
C15	H26	1.090118
C16	C18	1.514135
C16	H31	1.095042
C16	H30	1.094386
C17	C19	1.420732
C17	H32	1.081444
C18	H34	1.089108
C18	H35	1.091090
C18	H33	1.090313
C19	C21	1.359591
C19	H36	1.080496
C21	H37	1.080009

Solvation input


CPCM Dielectric	-0.03750319Eh
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	-1633.85708275	Eh
Nuclear Repulsion	1875.01422803	Eh
Electronic Energy	-3508.87131077	Eh
One Electron Energy	-5963.97749825	Eh
Two Electron Energy	2455.10618748	Eh
Potential Energy	-3262.71967802	Eh
Kinetic Energy	1628.86259527	Eh
Virial Ratio	2.00306624
Dispersion correction	-0.016470560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.95448	19.15092	-1.80355
y	8.46893	-6.44680	2.02213
z	-1.38284	1.64123	0.25839
μ [Debye]			6.91845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85708275	Eh
Final Single Point Energy	-1633.87355331
CPCM Dielectric	-0.03750319	Eh
Nuclear Repulsion	1875.01422803	Eh
Dispersion correction	-0.016470560	Eh

Report data

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