flusulfamide_CONF26_octanol

Title:	flusulfamide_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401652
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_CONF26_octanol
Cl	-1.663119	3.773371	-2.025772
Cl	1.264993	-0.897590	3.084194
S	-1.310326	-2.211626	-0.306733
F	-3.842692	1.946938	1.338970
F	-2.522553	3.587494	0.921032
F	-4.154514	3.147242	-0.410622
O	-0.928375	-3.008846	-1.451775
O	-2.476917	-2.550479	0.479520
O	5.954331	-0.477885	0.944109
O	5.854632	-1.213934	-1.057241
N	-0.063269	-2.228993	0.800224
N	5.355974	-0.968909	0.015797
C	-1.434120	-0.521930	-0.818345
C	-2.225578	0.337514	-0.071866
C	-2.324079	1.670491	-0.434279
C	1.264434	-1.901451	0.560841
C	-0.736963	-0.078904	-1.930553
C	-1.603139	2.123453	-1.541419
C	-0.818757	1.256331	-2.284336
C	2.014864	-1.288054	1.576407
C	1.912112	-2.194217	-0.640787
C	-3.212467	2.592882	0.356556
C	3.952858	-1.283159	0.199140
C	3.349383	-0.986928	1.410252
C	3.242513	-1.880033	-0.828463
H	-2.771519	-0.033843	0.784174
H	-0.401917	-2.084227	1.746784
H	-0.138139	-0.749098	-2.532068
H	-0.275927	1.616615	-3.147188
H	1.388477	-2.697094	-1.438510
H	3.899917	-0.520164	2.214730
H	3.711887	-2.125385	-1.769979

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	1.720589
Cl2	C20	1.728638
S3	O7	1.446571
S3	C13	1.769787
S3	O8	1.447049
S3	N11	1.667575
F4	C22	1.334003
F5	C22	1.335615
F6	C22	1.335414
O9	N12	1.208676
O10	N12	1.208349
N11	C16	1.388302
N11	H27	1.015685
N12	C23	1.449518
C13	C14	1.386463
C13	C17	1.385390
C14	H26	1.081093
C14	C15	1.384873
C15	C18	1.396670
C15	C22	1.505144
C16	C21	1.396105
C16	C20	1.403843
C17	C19	1.383729
C17	H28	1.081467
C18	C19	1.385309
C19	H29	1.081195
C20	C24	1.378124
C21	C25	1.379819
C21	H30	1.078629
C23	C24	1.385181
C23	C25	1.384491
C24	H31	1.080806
C25	H32	1.080260

Solvation input


CPCM Dielectric	-0.02945927Eh
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	-2528.21890054	Eh
Nuclear Repulsion	2764.69582544	Eh
Electronic Energy	-5292.91472598	Eh
One Electron Energy	-8978.88485249	Eh
Two Electron Energy	3685.97012651	Eh
Potential Energy	-5049.80076258	Eh
Kinetic Energy	2521.58186203	Eh
Virial Ratio	2.00263209
Dispersion correction	-0.017993687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.55444	-15.84208	-0.28764
y	-18.15751	18.46322	0.30571
z	-7.02087	6.67413	-0.34674
μ [Debye]			1.38389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21890054	Eh
Final Single Point Energy	-2528.23689423
CPCM Dielectric	-0.02945927	Eh
Nuclear Repulsion	2764.69582544	Eh
Dispersion correction	-0.017993687	Eh

Report data

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