flusulfamide_CONF17_octanol

Title:	flusulfamide_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401661
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H7Cl2F3N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
flusulfamide_CONF17_octanol
Cl	-1.234825	3.535652	-2.205607
Cl	0.988323	-0.863605	3.116275
S	-1.489074	-2.367945	-0.219732
F	-1.615342	3.545414	0.872698
F	-3.457505	3.408380	-0.227364
F	-3.152909	2.192220	1.512162
O	-1.151283	-3.247675	-1.317138
O	-2.681796	-2.598748	0.566256
O	5.456718	-0.783014	-1.168424
O	5.540397	0.008842	0.811534
N	-0.248757	-2.396404	0.900140
N	4.973412	-0.576185	-0.080456
C	-1.474988	-0.701397	-0.816889
C	-2.007864	0.292626	-0.009220
C	-1.957236	1.611905	-0.424726
C	1.044362	-1.961084	0.637099
C	-0.896692	-0.407481	-2.039737
C	-1.355784	1.911938	-1.649609
C	-0.837336	0.911949	-2.453179
C	1.745396	-1.230243	1.607067
C	1.691451	-2.239366	-0.567657
C	-2.547300	2.694219	0.437113
C	3.628413	-1.057351	0.167164
C	3.030828	-0.784422	1.386913
C	2.969269	-1.780463	-0.811895
H	-2.463232	0.037118	0.938221
H	-0.592019	-2.256463	1.845678
H	-0.494836	-1.180720	-2.679398
H	-0.384479	1.157095	-3.403792
H	1.207748	-2.838716	-1.323470
H	3.545401	-0.221914	2.152879
H	3.439419	-2.011065	-1.756660

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.720527
Cl2	C20	1.727800
S3	O7	1.446488
S3	C13	1.770361
S3	O8	1.446939
S3	N11	1.671320
F4	C22	1.335220
F5	C22	1.334177
F6	C22	1.332102
O9	N12	1.208320
O10	N12	1.208046
N11	C16	1.389551
N11	H27	1.015605
N12	C23	1.449779
C13	C14	1.387216
C13	C17	1.384258
C14	H26	1.081799
C14	C15	1.384090
C15	C18	1.397177
C15	C22	1.504110
C16	C21	1.395565
C16	C20	1.402289
C17	H28	1.080996
C17	C19	1.383963
C18	C19	1.383651
C19	H29	1.081130
C20	C24	1.378245
C21	C25	1.379515
C21	H30	1.079093
C23	C24	1.385419
C23	C25	1.384167
C24	H31	1.080696
C25	H32	1.080185

Solvation input


CPCM Dielectric	-0.02984317Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2528.21844202	Eh
Nuclear Repulsion	2811.01356715	Eh
Electronic Energy	-5339.23200917	Eh
One Electron Energy	-9071.48890957	Eh
Two Electron Energy	3732.25690040	Eh
Potential Energy	-5049.83220666	Eh
Kinetic Energy	2521.61376464	Eh
Virial Ratio	2.00261923
Dispersion correction	-0.018774764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09799	-12.39995	-0.30196
y	-18.98177	18.96186	-0.01991
z	-7.19543	6.82047	-0.37496
μ [Debye]			1.22475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21844202	Eh
Final Single Point Energy	-2528.23721678
CPCM Dielectric	-0.02984317	Eh
Nuclear Repulsion	2811.01356715	Eh
Dispersion correction	-0.018774764	Eh

Report data

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