flusulfamide_CONF11_water

Title:	flusulfamide_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401640
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_CONF11_water
Cl	-2.691707	3.546537	0.710132
Cl	0.253416	-1.650919	2.938431
S	-1.447189	-2.363954	-0.834348
F	-0.424820	2.304736	-2.842254
F	-2.099016	3.505918	-2.247147
F	-0.260353	3.591232	-1.133158
O	-0.898169	-2.396719	-2.173935
O	-2.587539	-3.187831	-0.487164
O	4.873331	0.418158	1.841797
O	5.226319	0.196657	-0.251143
N	-0.253812	-2.826248	0.236272
N	4.558929	0.026751	0.742063
C	-1.791581	-0.677780	-0.420032
C	-1.310334	0.338012	-1.227450
C	-1.580163	1.658111	-0.897115
C	0.932426	-2.092526	0.352559
C	-2.531792	-0.408955	0.721773
C	-2.325526	1.930027	0.249542
C	-2.797617	0.904820	1.054776
C	1.299285	-1.513754	1.572506
C	1.789249	-1.949663	-0.735599
C	-1.087477	2.767781	-1.782856
C	3.306325	-0.694945	0.603998
C	2.488935	-0.828883	1.713595
C	2.967229	-1.239451	-0.622822
H	-0.737416	0.104488	-2.113350
H	-0.648191	-3.176228	1.105529
H	-2.911115	-1.201129	1.353455
H	-3.377745	1.129992	1.938740
H	1.550265	-2.420031	-1.676879
H	2.757573	-0.399880	2.668279
H	3.613595	-1.145337	-1.482803

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	1.720272
Cl2	C20	1.725806
S3	C13	1.770154
S3	O7	1.448099
S3	O8	1.449037
S3	N11	1.668560
F4	C22	1.332610
F5	C22	1.335524
F6	C22	1.335782
O9	N12	1.208910
O10	N12	1.208609
N11	C16	1.399654
N11	H27	1.016675
N12	C23	1.452213
C13	C14	1.383964
C13	C17	1.387046
C14	C15	1.387296
C14	H26	1.080550
C15	C18	1.394391
C15	C22	1.502879
C16	C20	1.399226
C16	C21	1.392352
C17	H28	1.081872
C17	C19	1.381144
C18	C19	1.386478
C19	H29	1.081038
C20	C24	1.379935
C21	C25	1.380129
C21	H30	1.079059
C23	C24	1.384656
C23	C25	1.384399
C24	H31	1.080570
C25	H32	1.079914

Solvation input


CPCM Dielectric	-0.03559057Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2528.21273411	Eh
Nuclear Repulsion	2836.69052766	Eh
Electronic Energy	-5364.90326178	Eh
One Electron Energy	-9123.11054504	Eh
Two Electron Energy	3758.20728326	Eh
Potential Energy	-5049.82323707	Eh
Kinetic Energy	2521.61050296	Eh
Virial Ratio	2.00261826
Dispersion correction	-0.019351121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.32207	-7.49094	-1.16887
y	-18.00649	17.39940	-0.60709
z	2.59231	-0.94661	1.64569
μ [Debye]			5.35778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21273411	Eh
Final Single Point Energy	-2528.23208523
CPCM Dielectric	-0.03559057	Eh
Nuclear Repulsion	2836.69052766	Eh
Dispersion correction	-0.019351121	Eh

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