flusulfamide_CONF18_octanol

Title:	flusulfamide_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401660
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_CONF18_octanol
Cl	-2.642633	3.610141	0.671701
Cl	0.520798	-1.969127	3.057902
S	-1.513584	-2.356896	-0.741011
F	-0.246904	3.575475	-1.205294
F	-0.424416	2.230236	-2.867398
F	-2.087402	3.470384	-2.316756
O	-1.023418	-2.438547	-2.100206
O	-2.628973	-3.171155	-0.308061
O	5.179481	0.276803	-0.343004
O	5.006274	0.271971	1.784273
N	-0.275939	-2.766148	0.300817
N	4.599294	0.000220	0.679699
C	-1.845488	-0.657730	-0.374843
C	-1.353010	0.331050	-1.209480
C	-1.589221	1.663628	-0.905495
C	0.923664	-2.061385	0.377464
C	-2.574208	-0.348561	0.764316
C	-2.318151	1.975973	0.241334
C	-2.809152	0.977592	1.069898
C	1.423033	-1.650832	1.620513
C	1.672216	-1.770810	-0.762484
C	-1.082991	2.739620	-1.825771
C	3.334734	-0.704654	0.573136
C	2.628418	-0.989791	1.729820
C	2.864198	-1.081107	-0.673419
H	-0.796747	0.066433	-2.097618
H	-0.627814	-3.159443	1.168272
H	-2.966772	-1.119475	1.415028
H	-3.378822	1.234503	1.952416
H	1.336395	-2.103745	-1.732874
H	2.994969	-0.692743	2.702267
H	3.420754	-0.870262	-1.575045

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	1.720758
Cl2	C20	1.726681
S3	O8	1.447258
S3	O7	1.447184
S3	C13	1.769577
S3	N11	1.668729
F4	C22	1.335173
F5	C22	1.333484
F6	C22	1.335636
O9	N12	1.207906
O10	N12	1.208125
N11	C16	1.393418
N11	H27	1.015369
N12	C23	1.451659
C13	C14	1.384500
C13	C17	1.387192
C14	C15	1.387071
C14	H26	1.080851
C15	C18	1.394315
C15	C22	1.503641
C16	C20	1.401105
C16	C21	1.394362
C17	H28	1.082516
C17	C19	1.381036
C18	C19	1.387215
C19	H29	1.081372
C20	C24	1.379085
C21	C25	1.380016
C21	H30	1.079481
C23	C24	1.384956
C23	C25	1.384565
C24	H31	1.080856
C25	H32	1.080342

Solvation input


CPCM Dielectric	-0.02974655Eh
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	-2528.21885250	Eh
Nuclear Repulsion	2823.24984540	Eh
Electronic Energy	-5351.46869790	Eh
One Electron Energy	-9096.24206228	Eh
Two Electron Energy	3744.77336438	Eh
Potential Energy	-5049.82139653	Eh
Kinetic Energy	2521.60254403	Eh
Virial Ratio	2.00262385
Dispersion correction	-0.018920171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60594	-6.87291	-1.26697
y	-17.09017	16.60860	-0.48156
z	2.66046	-1.15446	1.50599
μ [Debye]			5.14998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.2188525	Eh
Final Single Point Energy	-2528.23777268
CPCM Dielectric	-0.02974655	Eh
Nuclear Repulsion	2823.2498454	Eh
Dispersion correction	-0.018920171	Eh

Report data

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