flusulfamide_CONF15_octanol

Title:	flusulfamide_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401663
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_CONF15_octanol
Cl	-2.652210	3.587758	0.600453
Cl	0.324862	-1.751314	3.042496
S	-1.464011	-2.375947	-0.782449
F	-0.435789	2.207449	-2.940043
F	-2.107377	3.435644	-2.387053
F	-0.261124	3.565324	-1.287963
O	-0.911847	-2.447483	-2.118642
O	-2.594856	-3.195920	-0.402396
O	5.213662	0.228219	-0.197880
O	4.893587	0.400993	1.904585
N	-0.269633	-2.786363	0.310100
N	4.564883	0.033777	0.801947
C	-1.815986	-0.678259	-0.424338
C	-1.333157	0.310120	-1.263917
C	-1.584589	1.642310	-0.968871
C	0.922044	-2.067529	0.417617
C	-2.548553	-0.369806	0.712859
C	-2.314934	1.954258	0.177198
C	-2.795101	0.955957	1.012053
C	1.329153	-1.548640	1.652726
C	1.749033	-1.873228	-0.686792
C	-1.093108	2.717219	-1.897797
C	3.309760	-0.684771	0.667221
C	2.523564	-0.872029	1.791458
C	2.931950	-1.171234	-0.572797
H	-0.771644	0.045355	-2.148804
H	-0.661303	-3.139640	1.179044
H	-2.935163	-1.140335	1.367218
H	-3.365901	1.212523	1.894045
H	1.482528	-2.293059	-1.644821
H	2.820039	-0.488981	2.757625
H	3.553123	-1.036450	-1.446055

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	1.720820
Cl2	C20	1.726597
S3	O8	1.447621
S3	O7	1.447555
S3	C13	1.770388
S3	N11	1.669923
F4	C22	1.333496
F5	C22	1.335757
F6	C22	1.335431
O9	N12	1.207632
O10	N12	1.207768
N11	C16	1.395843
N11	H27	1.016501
N12	C23	1.452514
C13	C14	1.383803
C13	C17	1.387449
C14	C15	1.387444
C14	H26	1.080936
C15	C18	1.394342
C15	C22	1.503292
C16	C20	1.400171
C16	C21	1.393335
C17	H28	1.082298
C17	C19	1.381286
C18	C19	1.387137
C19	H29	1.081457
C20	C24	1.379734
C21	C25	1.380247
C21	H30	1.079399
C23	C24	1.384586
C23	C25	1.384569
C24	H31	1.080788
C25	H32	1.080094

Solvation input


CPCM Dielectric	-0.02978247Eh
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	-2528.21856095	Eh
Nuclear Repulsion	2828.80957992	Eh
Electronic Energy	-5357.02814087	Eh
One Electron Energy	-9107.41550237	Eh
Two Electron Energy	3750.38736150	Eh
Potential Energy	-5049.82071938	Eh
Kinetic Energy	2521.60215843	Eh
Virial Ratio	2.00262389
Dispersion correction	-0.019116582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07011	-7.28916	-1.21905
y	-17.48451	16.97006	-0.51445
z	3.12007	-1.58877	1.53130
μ [Debye]			5.14400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21856095	Eh
Final Single Point Energy	-2528.23767753
CPCM Dielectric	-0.02978247	Eh
Nuclear Repulsion	2828.80957992	Eh
Dispersion correction	-0.019116582	Eh

Report data

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