flusulfamide_CONF28_octanol

Title:	flusulfamide_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401650
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_CONF28_octanol
Cl	-2.409583	3.602422	1.381394
Cl	2.307615	-1.311958	-2.461419
S	-1.526562	-2.328453	-0.317920
F	-0.933620	3.602031	-1.289849
F	-1.713634	2.216950	-2.731242
F	-3.061775	3.410532	-1.564746
O	-2.280452	-2.619673	-1.518277
O	-1.662231	-3.165107	0.854819
O	4.478990	-0.608106	3.293196
O	5.514792	-0.250290	1.461255
N	0.062827	-2.337012	-0.823058
N	4.541499	-0.601910	2.086263
C	-1.799379	-0.649176	0.165372
C	-1.764513	0.332116	-0.815131
C	-1.954106	1.655808	-0.461315
C	1.148642	-1.905614	-0.079091
C	-2.030536	-0.338916	1.492978
C	-2.178880	1.972616	0.881443
C	-2.221153	0.984988	1.849171
C	2.286324	-1.410625	-0.735589
C	1.171298	-1.954181	1.316281
C	-1.916019	2.726295	-1.515993
C	3.378029	-1.044377	1.345549
C	3.399446	-0.992928	-0.038930
C	2.269533	-1.517049	2.026967
H	-1.584093	0.067466	-1.849166
H	0.152904	-2.325455	-1.834828
H	-2.066602	-1.104317	2.255552
H	-2.401068	1.242311	2.883481
H	0.338981	-2.360609	1.869480
H	4.261276	-0.621051	-0.574741
H	2.250088	-1.569740	3.105588

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	1.720303
Cl2	C20	1.728779
S3	C13	1.768607
S3	O7	1.447072
S3	O8	1.446967
S3	N11	1.667751
F4	C22	1.335351
F5	C22	1.333125
F6	C22	1.335408
O9	N12	1.208567
O10	N12	1.208954
N11	H27	1.015838
N11	C16	1.385130
N12	C23	1.448481
C13	C17	1.382835
C13	C14	1.387637
C14	H26	1.082506
C14	C15	1.383218
C15	C18	1.397816
C15	C22	1.503243
C16	C20	1.403682
C16	C21	1.396401
C17	C19	1.384171
C17	H28	1.081045
C18	C19	1.383363
C19	H29	1.080917
C20	C24	1.377986
C21	H30	1.078872
C21	C25	1.379231
C23	C24	1.385600
C23	C25	1.384382
C24	H31	1.080804
C25	H32	1.080082

Solvation input


CPCM Dielectric	-0.03033783Eh
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	-2528.21904208	Eh
Nuclear Repulsion	2797.23271031	Eh
Electronic Energy	-5325.45175239	Eh
One Electron Energy	-9043.89693220	Eh
Two Electron Energy	3718.44517981	Eh
Potential Energy	-5049.81938654	Eh
Kinetic Energy	2521.60034447	Eh
Virial Ratio	2.00262480
Dispersion correction	-0.018378806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48173	-7.29152	-0.80979
y	-17.93723	18.01729	0.08006
z	12.19598	-11.99000	0.20598
μ [Debye]			2.13360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21904208	Eh
Final Single Point Energy	-2528.23742088
CPCM Dielectric	-0.03033783	Eh
Nuclear Repulsion	2797.23271031	Eh
Dispersion correction	-0.018378806	Eh

Report data

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