flusulfamide_CONF22_octanol

Title:	flusulfamide_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401655
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_CONF22_octanol
Cl	-2.303214	3.671599	1.205539
Cl	2.208646	-0.808166	-2.277389
S	-1.406425	-2.319245	-0.266476
F	-3.437752	3.244521	-1.578330
F	-1.311981	3.570499	-1.669478
F	-2.222008	2.050707	-2.881452
O	-2.162612	-2.644801	-1.457097
O	-1.544354	-3.110008	0.937208
O	5.532466	-0.134798	1.635511
O	4.660480	-0.945245	3.406743
N	0.186135	-2.370203	-0.765823
N	4.642680	-0.703466	2.223024
C	-1.679157	-0.622533	0.153689
C	-1.861464	0.292110	-0.873536
C	-2.055965	1.629210	-0.572326
C	1.268025	-1.946936	-0.001246
C	-1.683972	-0.231249	1.481179
C	-2.062005	2.025439	0.767519
C	-1.876479	1.105239	1.784601
C	2.305277	-1.218374	-0.601263
C	1.382747	-2.253541	1.355020
C	-2.258014	2.627554	-1.679850
C	3.482263	-1.125590	1.462085
C	3.413786	-0.816345	0.113758
C	2.473768	-1.836921	2.089646
H	-1.857604	-0.036941	-1.903987
H	0.270107	-2.256708	-1.772151
H	-1.550590	-0.942675	2.284270
H	-1.886019	1.425171	2.817119
H	0.629369	-2.849776	1.846003
H	4.199779	-0.259517	-0.376570
H	2.532491	-2.094921	3.136864

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	1.720432
Cl2	C20	1.728296
S3	C13	1.769111
S3	O7	1.447544
S3	O8	1.446785
S3	N11	1.669788
F4	C22	1.335191
F5	C22	1.335751
F6	C22	1.333378
O9	N12	1.208418
O10	N12	1.208290
N11	H27	1.016183
N11	C16	1.390762
N12	C23	1.450443
C13	C17	1.383964
C13	C14	1.387443
C14	H26	1.081720
C14	C15	1.384339
C15	C18	1.397218
C15	C22	1.504701
C16	C20	1.402396
C16	C21	1.395215
C17	C19	1.383952
C17	H28	1.081144
C18	C19	1.384068
C19	H29	1.080991
C20	C24	1.379012
C21	C25	1.379701
C21	H30	1.078953
C23	C24	1.385030
C23	C25	1.384517
C24	H31	1.080863
C25	H32	1.080129

Solvation input


CPCM Dielectric	-0.02955019Eh
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	-2528.21898169	Eh
Nuclear Repulsion	2794.59876294	Eh
Electronic Energy	-5322.81774463	Eh
One Electron Energy	-9038.75148943	Eh
Two Electron Energy	3715.93374480	Eh
Potential Energy	-5049.81112304	Eh
Kinetic Energy	2521.59214135	Eh
Virial Ratio	2.00262804
Dispersion correction	-0.018474000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93428	-9.37376	-0.43948
y	-18.71127	18.80081	0.08955
z	12.85429	-12.65475	0.19954
μ [Debye]			1.24774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21898169	Eh
Final Single Point Energy	-2528.23745569
CPCM Dielectric	-0.02955019	Eh
Nuclear Repulsion	2794.59876294	Eh
Dispersion correction	-0.018474000	Eh

Report data

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