flusulfamide_CONF21_octanol

Title:	flusulfamide_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401656
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_CONF21_octanol
Cl	-1.484495	3.452545	-2.392499
Cl	0.912100	-0.962576	3.177105
S	-1.531534	-2.399097	-0.240147
F	-3.354793	3.323802	0.084852
F	-2.483955	2.240049	1.720385
F	-1.283552	3.616175	0.598110
O	-1.192806	-3.301297	-1.319572
O	-2.729517	-2.611474	0.544041
O	5.374236	-0.596930	-1.101033
O	5.442637	0.109536	0.911654
N	-0.300796	-2.402156	0.887480
N	4.885096	-0.443648	-0.006816
C	-1.515983	-0.744477	-0.868840
C	-1.877417	0.279151	-0.005406
C	-1.860732	1.588963	-0.449785
C	0.981677	-1.930262	0.644329
C	-1.138800	-0.489935	-2.174963
C	-1.493462	1.847722	-1.773269
C	-1.133068	0.819253	-2.626802
C	1.671843	-1.238079	1.649756
C	1.626626	-2.129357	-0.577151
C	-2.247020	2.697962	0.490486
C	3.547571	-0.957521	0.216461
C	2.948771	-0.758846	1.449868
C	2.896119	-1.637043	-0.799194
H	-2.169318	0.055924	1.011940
H	-0.651669	-2.316549	1.836427
H	-0.856161	-1.285468	-2.850405
H	-0.846830	1.033430	-3.647223
H	1.150584	-2.693851	-1.364830
H	3.456297	-0.228964	2.243479
H	3.366289	-1.808034	-1.756589

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	1.720169
Cl2	C20	1.727978
S3	O8	1.447487
S3	C13	1.770103
S3	O7	1.447018
S3	N11	1.669212
F4	C22	1.335431
F5	C22	1.333594
F6	C22	1.335278
O9	N12	1.208331
O10	N12	1.208491
N11	C16	1.388000
N11	H27	1.015353
N12	C23	1.450135
C13	C17	1.383118
C13	C14	1.387071
C14	H26	1.081679
C14	C15	1.383242
C15	C18	1.397660
C15	C22	1.504396
C16	C20	1.402259
C16	C21	1.395568
C17	C19	1.384978
C17	H28	1.081194
C18	C19	1.384251
C19	H29	1.081232
C20	C24	1.378465
C21	C25	1.379597
C21	H30	1.079679
C23	C24	1.385397
C23	C25	1.384809
C24	H31	1.080822
C25	H32	1.080233

Solvation input


CPCM Dielectric	-0.03009321Eh
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	-2528.21866452	Eh
Nuclear Repulsion	2817.38459993	Eh
Electronic Energy	-5345.60326445	Eh
One Electron Energy	-9084.24122645	Eh
Two Electron Energy	3738.63796200	Eh
Potential Energy	-5049.81644321	Eh
Kinetic Energy	2521.59777868	Eh
Virial Ratio	2.00262567
Dispersion correction	-0.018829958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.76878	-11.22740	-0.45862
y	-18.69620	18.62401	-0.07219
z	-7.53012	7.02641	-0.50371
μ [Debye]			1.74122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.21866452	Eh
Final Single Point Energy	-2528.23749448
CPCM Dielectric	-0.03009321	Eh
Nuclear Repulsion	2817.38459993	Eh
Dispersion correction	-0.018829958	Eh

Report data

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