ethaboxam_CONF151_octanol

Title:	ethaboxam_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397053
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_CONF151_octanol
S	-2.736759	0.145055	-1.099040
S	3.603367	-2.053868	0.475470
O	-0.101565	-0.204073	-2.116684
N	1.145213	0.170360	-0.280707
N	-2.906235	0.635472	1.422987
N	-4.971284	0.456693	0.366268
N	3.048715	2.186388	-2.258291
C	-1.583807	0.539034	1.151397
C	-1.268970	0.276512	-0.161282
C	-0.644571	0.671406	2.310751
C	2.391023	-0.007509	-0.983735
C	-3.637645	0.446883	0.349138
C	-0.047029	0.070245	-0.921700
C	3.476015	-0.413594	-0.030319
C	-0.184343	-0.687201	2.836275
C	-5.806323	0.402494	-0.814553
C	4.391522	0.371930	0.602611
C	-5.917626	1.727167	-1.551534
C	5.211162	-0.361199	1.501632
C	2.772222	1.220504	-1.700796
C	4.893556	-1.683141	1.536603
H	0.212994	1.302253	2.065300
H	-1.174543	1.201372	3.102798
H	2.255202	-0.776529	-1.749523
H	1.206784	0.546547	0.651866
H	-1.036079	-1.284492	3.162907
H	0.480827	-0.559123	3.690384
H	0.351492	-1.260518	2.079410
H	-5.393094	0.748788	1.235883
H	-5.428726	-0.378444	-1.480042
H	-6.792102	0.069042	-0.493317
H	4.484543	1.436852	0.436119
H	-6.557039	1.611712	-2.427355
H	-6.357526	2.494431	-0.913769
H	-4.947545	2.087006	-1.896059
H	5.999463	0.078810	2.095259
H	5.354362	-2.461868	2.126282

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	1.746733
S1	C12	1.732026
S2	C14	1.721203
S2	C21	1.711149
O3	C13	1.227278
N4	C13	1.357327
N4	H25	1.007472
N4	C11	1.441502
N5	C8	1.353469
N5	C12	1.312889
N6	C12	1.333785
N6	C16	1.447262
N6	H29	1.009690
N7	C20	1.148991
C8	C10	1.497928
C8	C9	1.375197
C9	C13	1.453933
C10	H23	1.090446
C10	C15	1.527677
C10	H22	1.092535
C11	C14	1.500372
C11	H24	1.093741
C11	C20	1.472245
C14	C17	1.362278
C15	H26	1.090367
C15	H27	1.090118
C15	H28	1.090255
C16	H30	1.093307
C16	H31	1.089102
C16	C18	1.519963
C17	H32	1.081865
C17	C19	1.420397
C18	H35	1.090522
C18	H34	1.090390
C18	H33	1.090523
C19	C21	1.360010
C19	H36	1.080472
C21	H37	1.080037

Solvation input


CPCM Dielectric	-0.03840700Eh
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	-1633.85716830	Eh
Nuclear Repulsion	1883.66416440	Eh
Electronic Energy	-3517.52133271	Eh
One Electron Energy	-5981.19367978	Eh
Two Electron Energy	2463.67234708	Eh
Potential Energy	-3262.72051668	Eh
Kinetic Energy	1628.86334837	Eh
Virial Ratio	2.00306583
Dispersion correction	-0.017254272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.58100	15.33482	-1.24618
y	3.70751	-4.42499	-0.71748
z	11.08846	-8.29787	2.79059
μ [Debye]			7.97945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8571683	Eh
Final Single Point Energy	-1633.87442258
CPCM Dielectric	-0.038407	Eh
Nuclear Repulsion	1883.6641644	Eh
Dispersion correction	-0.017254272	Eh

Report data

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