flusulfamide_CONF29_gas

Title:	flusulfamide_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401678
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_CONF29_gas
Cl	-1.919349	3.498396	1.338075
Cl	1.606446	-0.643613	-2.341223
S	-1.607963	-2.523076	-0.281872
F	-2.536639	3.360775	-1.634315
F	-0.409758	3.289681	-1.298279
F	-1.317253	1.990881	-2.750609
O	-2.383447	-2.799469	-1.466274
O	-1.743239	-3.295677	0.929812
O	4.219343	-0.394955	3.265712
O	4.856587	0.608013	1.483377
N	-0.009699	-2.618992	-0.800389
N	4.131313	-0.139062	2.091048
C	-1.764119	-0.810660	0.165325
C	-1.643545	0.155103	-0.821984
C	-1.678344	1.497541	-0.485555
C	1.019431	-2.014285	-0.081078
C	-1.947530	-0.459164	1.490259
C	-1.865870	1.853170	0.852388
C	-2.008276	0.881041	1.828810
C	1.859003	-1.073550	-0.687419
C	1.235745	-2.326081	1.259900
C	-1.487399	2.546037	-1.549589
C	3.058372	-0.788747	1.343639
C	2.886086	-0.469140	0.008549
C	2.240163	-1.707842	1.977952
H	-1.513394	-0.138570	-1.854486
H	0.057038	-2.552488	-1.808776
H	-2.042157	-1.217017	2.254979
H	-2.156399	1.175738	2.857845
H	0.618337	-3.073701	1.735645
H	3.526639	0.250859	-0.479453
H	2.394487	-1.956929	3.017160

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	1.716252
Cl2	C20	1.727339
S3	C13	1.776721
S3	O7	1.442420
S3	O8	1.443395
S3	N11	1.683006
F4	C22	1.331120
F5	C22	1.333219
F6	C22	1.334015
O9	N12	1.205432
O10	N12	1.205574
N11	H27	1.012779
N11	C16	1.393624
N12	C23	1.460107
C13	C17	1.382982
C13	C14	1.386368
C14	H26	1.081316
C14	C15	1.384390
C15	C18	1.397043
C15	C22	1.505979
C16	C20	1.399111
C16	C21	1.393639
C17	C19	1.383639
C17	H28	1.080783
C18	C19	1.385177
C19	H29	1.080602
C20	C24	1.380066
C21	C25	1.380824
C21	H30	1.080029
C23	C24	1.383581
C23	C25	1.384397
C24	H31	1.080210
C25	H32	1.079728

Total SCF energy

	Value	Units
Total Energy	-2528.19826607	Eh
Nuclear Repulsion	2874.84895658	Eh
Electronic Energy	-5403.04722265	Eh
One Electron Energy	-9200.11729406	Eh
Two Electron Energy	3797.07007141	Eh
Potential Energy	-5049.86526383	Eh
Kinetic Energy	2521.66699776	Eh
Virial Ratio	2.00259006
Dispersion correction	-0.020207033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36199	-5.71617	-0.35418
y	-18.94686	18.84892	-0.09794
z	12.05232	-11.89912	0.15320
μ [Debye]			1.01196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2528.19826607	Eh
Final Single Point Energy	-2528.2184731
Nuclear Repulsion	2874.84895658	Eh
Dispersion correction	-0.020207033	Eh

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