amisulbrom_CONF90_octanol

Title:	amisulbrom_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423444
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H13BrFN5O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
amisulbrom_CONF90_octanol
Br	4.834321	0.905201	-0.245112
S	0.163047	-2.092945	0.543925
S	-3.916778	0.664198	-1.486978
F	-0.890947	2.548836	3.217823
O	-0.548452	-2.154595	1.794821
O	0.740361	-3.267935	-0.052279
O	-3.561369	1.940198	-0.932344
O	-4.318180	0.515387	-2.860340
N	1.372702	-0.940082	0.716499
N	-2.441835	-0.289077	-1.444117
N	-1.982440	-0.719063	-0.275677
N	-4.905037	-0.115620	-0.499348
N	-0.607608	-1.318348	-1.951506
C	1.142786	0.291352	1.339538
C	2.622808	-0.912559	0.060107
C	2.269574	1.088758	1.105640
C	3.165272	0.303201	0.314030
C	-0.892602	-1.330685	-0.642053
C	0.046000	0.763390	2.052107
C	3.195203	-2.039039	-0.715867
C	2.328593	2.382757	1.614388
C	0.145316	2.053782	2.524978
C	1.254059	2.869378	2.330667
C	-1.615173	-0.649338	-2.445415
C	-5.343622	-1.457791	-0.871612
C	-4.892673	0.166297	0.935585
H	-0.841842	0.183687	2.253145
H	3.311095	-2.937617	-0.111896
H	2.593738	-2.290184	-1.588996
H	4.182194	-1.757925	-1.074962
H	3.197005	3.006852	1.450475
H	1.265741	3.871709	2.737060
H	-1.786361	-0.410299	-3.482465
H	-4.663246	-2.219623	-0.487039
H	-5.431699	-1.564176	-1.949015
H	-6.329941	-1.617903	-0.441548
H	-4.623612	1.198693	1.132594
H	-4.208240	-0.494498	1.466907
H	-5.903026	0.007750	1.306630

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C17	1.860314
S2	O6	1.438524
S2	N9	1.679923
S2	O5	1.440407
S2	C18	1.761244
S3	N10	1.756709
S3	O7	1.436005
S3	O8	1.438538
S3	N12	1.600058
F4	C22	1.341251
N9	C14	1.399096
N9	C15	1.412223
N10	C24	1.347500
N10	N11	1.327096
N11	C18	1.302329
N12	C26	1.462417
N12	C25	1.460260
N13	C18	1.340165
N13	C24	1.306410
C14	C16	1.400077
C14	C19	1.390509
C15	C20	1.482811
C15	C17	1.355292
C16	C21	1.391668
C16	C17	1.430392
C19	C22	1.377890
C19	H27	1.079229
C20	H28	1.088878
C20	H29	1.089582
C20	H30	1.087256
C21	C23	1.380029
C21	H31	1.081897
C22	C23	1.390059
C23	H32	1.081647
C24	H33	1.077923
C25	H35	1.086219
C25	H36	1.087849
C25	H34	1.091419
C26	H37	1.084918
C26	H39	1.087945
C26	H38	1.089680

Solvation input


CPCM Dielectric	-0.02848443Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.40239241	Eh
Nuclear Repulsion	3445.85384421	Eh
Electronic Energy	-7994.25623662	Eh
One Electron Energy	-13150.62716070	Eh
Two Electron Energy	5156.37092407	Eh
Potential Energy	-9086.75393765	Eh
Kinetic Energy	4538.35154524	Eh
Virial Ratio	2.00221465
Dispersion correction	-0.023991567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.28221	60.54336	-1.73885
y	-15.57574	15.27575	-0.29999
z	0.31058	-0.83627	-0.52569
μ [Debye]			4.67990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40239241	Eh
Final Single Point Energy	-4548.42638398
CPCM Dielectric	-0.02848443	Eh
Nuclear Repulsion	3445.85384421	Eh
Dispersion correction	-0.023991567	Eh

Report data

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