flusulfamide_CONF21_gas

Title:	flusulfamide_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401683
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_gas
Cl	-1.054676	3.587986	-1.896099
Cl	0.535902	-0.118524	2.491759
S	-1.530621	-2.421036	-0.282383
F	-3.366185	3.405407	0.045963
F	-3.107913	2.045263	1.686656
F	-1.518017	3.389545	1.152805
O	-1.125438	-3.229162	-1.406939
O	-2.739768	-2.667670	0.464120
O	5.399347	-0.981182	-1.241999
O	5.222112	0.426073	0.363395
N	-0.307794	-2.491680	0.874233
N	4.807203	-0.473839	-0.322919
C	-1.481290	-0.722156	-0.795901
C	-2.031847	0.238359	0.036946
C	-1.917351	1.580997	-0.280112
C	0.960089	-1.985433	0.576788
C	-0.829164	-0.366458	-1.964143
C	-1.247646	1.941597	-1.451115
C	-0.718841	0.973664	-2.290663
C	1.480006	-0.884822	1.266090
C	1.736666	-2.574579	-0.418144
C	-2.483212	2.617121	0.654363
C	3.476647	-0.994564	-0.016990
C	2.740144	-0.393066	0.988069
C	2.986751	-2.076648	-0.728761
H	-2.555435	-0.063001	0.933179
H	-0.664591	-2.253898	1.792347
H	-0.411556	-1.119356	-2.617675
H	-0.212945	1.272856	-3.197737
H	1.356858	-3.441773	-0.937721
H	3.130694	0.452022	1.535927
H	3.579925	-2.542768	-1.501258

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	1.716346
Cl2	C20	1.726502
S3	O7	1.442868
S3	C13	1.775480
S3	O8	1.442266
S3	N11	1.684653
F4	C22	1.330859
F5	C22	1.335253
F6	C22	1.332923
O9	N12	1.205296
O10	N12	1.205412
N11	C16	1.397243
N11	H27	1.013300
N12	C23	1.461207
C13	C14	1.385401
C13	C17	1.384406
C14	H26	1.080831
C14	C15	1.384309
C15	C18	1.396347
C15	C22	1.505654
C16	C21	1.392858
C16	C20	1.398855
C17	H28	1.080905
C17	C19	1.383732
C18	C19	1.386135
C19	H29	1.080847
C20	C24	1.380966
C21	C25	1.380989
C21	H30	1.079926
C23	C25	1.384746
C23	C24	1.383611
C24	H31	1.080209
C25	H32	1.079757

Total SCF energy

	Value	Units
Total Energy	-2528.19851027	Eh
Nuclear Repulsion	2867.30782209	Eh
Electronic Energy	-5395.50633236	Eh
One Electron Energy	-9185.06618894	Eh
Two Electron Energy	3789.55985659	Eh
Potential Energy	-5049.86597185	Eh
Kinetic Energy	2521.66746158	Eh
Virial Ratio	2.00258997
Dispersion correction	-0.020386248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26480	-12.33851	-0.07372
y	-20.18931	20.17957	-0.00974
z	-7.20252	7.06907	-0.13345
μ [Debye]			0.38829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19851027	Eh
Final Single Point Energy	-2528.21889651
Nuclear Repulsion	2867.30782209	Eh
Dispersion correction	-0.020386248	Eh

Report data

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