flusulfamide_CONF8_octanol

Title:	flusulfamide_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401643
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_CONF8_octanol
Cl	-2.500092	3.225971	-1.876405
Cl	1.017064	-2.349371	-2.356501
S	-1.719061	-2.291541	0.925730
F	0.048935	3.365624	-0.233599
F	-1.661454	3.781062	1.010702
F	-0.083180	2.517050	1.732557
O	-2.703261	-3.233477	0.438125
O	-1.536899	-2.064783	2.342814
O	4.784916	0.696369	1.495343
O	5.026246	0.415812	-0.606204
N	-0.268537	-2.834161	0.295335
N	4.430957	0.248428	0.431222
C	-1.974606	-0.718072	0.155611
C	-1.368243	0.400499	0.706362
C	-1.497001	1.628474	0.079158
C	0.895940	-2.064231	0.337790
C	-2.731763	-0.632952	-1.001023
C	-2.274333	1.719917	-1.075547
C	-2.891258	0.599184	-1.608607
C	1.601998	-1.775785	-0.836736
C	1.396462	-1.577536	1.544390
C	-0.797605	2.829462	0.650265
C	3.213976	-0.544730	0.400421
C	2.765138	-1.033846	-0.814576
C	2.537463	-0.802051	1.580680
H	-0.802776	0.321563	1.623581
H	-0.411633	-3.381823	-0.548655
H	-3.207978	-1.503362	-1.431696
H	-3.495476	0.684366	-2.501014
H	0.896583	-1.814120	2.471653
H	3.294934	-0.831965	-1.734726
H	2.895668	-0.429508	2.529151

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	1.720622
Cl2	C20	1.726509
S3	N11	1.672081
S3	O7	1.446946
S3	O8	1.446627
S3	C13	1.770365
F4	C22	1.336157
F5	C22	1.334801
F6	C22	1.333927
O9	N12	1.207597
O10	N12	1.207741
N11	C16	1.396639
N11	H27	1.016233
N12	C23	1.452959
C13	C14	1.386436
C13	C17	1.385039
C14	C15	1.384878
C14	H26	1.080405
C15	C18	1.394973
C15	C22	1.502561
C16	C21	1.394015
C16	C20	1.400439
C17	H28	1.081607
C17	C19	1.383024
C18	C19	1.385926
C19	H29	1.081076
C20	C24	1.379804
C21	C25	1.380064
C21	H30	1.079661
C23	C25	1.384520
C23	C24	1.384524
C24	H31	1.080794
C25	H32	1.080137

Solvation input


CPCM Dielectric	-0.02925083Eh
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	-2528.21784180	Eh
Nuclear Repulsion	2863.88103520	Eh
Electronic Energy	-5392.09887701	Eh
One Electron Energy	-9177.60177066	Eh
Two Electron Energy	3785.50289366	Eh
Potential Energy	-5049.82775801	Eh
Kinetic Energy	2521.60991621	Eh
Virial Ratio	2.00262052
Dispersion correction	-0.019639765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95617	-4.07283	-1.11666
y	-16.68522	15.81262	-0.87260
z	3.77616	-5.24457	-1.46841
μ [Debye]			5.18713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.2178418	Eh
Final Single Point Energy	-2528.23748157
CPCM Dielectric	-0.02925083	Eh
Nuclear Repulsion	2863.8810352	Eh
Dispersion correction	-0.019639765	Eh

Report data

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