pyrasulfotole_CONF6_gas

Title:	pyrasulfotole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376864
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrasulfotole_CONF6_gas
S	-0.090812	-1.949677	-1.407995
F	4.639276	0.267060	-1.081365
F	4.625461	1.687072	0.538387
F	4.963550	-0.393061	0.941648
O	-1.641361	-1.600580	1.610263
O	-1.478845	-1.523905	-1.499953
O	0.729657	-2.054287	-2.603427
O	-1.161278	2.417369	-0.004495
N	-3.457237	2.283875	0.007168
N	-4.356465	1.259572	0.187558
C	0.749400	-0.855376	-0.268878
C	0.059526	-0.228923	0.762397
C	-2.379951	0.443954	0.742428
C	-1.379762	-0.541451	1.074196
C	-3.731528	0.198589	0.722285
C	2.097724	-0.618302	-0.485202
C	-2.170076	1.787768	0.222474
C	2.782716	0.238518	0.360944
C	0.756227	0.642893	1.586427
C	2.107089	0.868292	1.397985
C	-4.499182	-0.999454	1.134726
C	-0.036886	-3.528183	-0.571924
C	-3.753605	3.300825	-0.967053
C	4.256287	0.454426	0.183153
H	2.594672	-1.093763	-1.320290
H	0.236946	1.157997	2.383041
H	-5.300863	1.512373	0.438730
H	2.623916	1.552814	2.056584
H	-5.566297	-0.873819	0.954026
H	-4.338610	-1.223160	2.187100
H	-4.152578	-1.864141	0.569995
H	0.999701	-3.831170	-0.442733
H	-0.538178	-3.452650	0.389156
H	-0.551173	-4.243571	-1.213151
H	-2.884235	3.949430	-1.028649
H	-4.607745	3.901756	-0.653506
H	-3.950137	2.878449	-1.954677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O7	1.453675
S1	C22	1.787066
S1	C11	1.789145
S1	O6	1.454776
F2	C24	1.334463
F3	C24	1.334877
F4	C24	1.339317
O5	C14	1.215548
O8	C17	1.210614
N9	N10	1.374899
N9	C17	1.396160
N9	C23	1.439141
N10	H27	1.009397
N10	C15	1.342447
C11	C12	1.389927
C11	C16	1.385993
C12	C19	1.387257
C12	C14	1.505471
C13	C15	1.373816
C13	C14	1.442730
C13	C17	1.456103
C15	C21	1.481454
C16	H25	1.081847
C16	C18	1.385394
C18	C20	1.388719
C18	C24	1.499879
C19	C20	1.382441
C19	H26	1.081471
C20	H28	1.081403
C21	H29	1.089574
C21	H30	1.087805
C21	H31	1.089376
C22	H34	1.089699
C22	H32	1.087660
C22	H33	1.086588
C23	H35	1.086410
C23	H36	1.090406
C23	H37	1.091983

Total SCF energy

	Value	Units
Total Energy	-1649.58660791	Eh
Nuclear Repulsion	2400.20726631	Eh
Electronic Energy	-4049.79387422	Eh
One Electron Energy	-7040.25534695	Eh
Two Electron Energy	2990.46147272	Eh
Potential Energy	-3293.61485067	Eh
Kinetic Energy	1644.02824276	Eh
Virial Ratio	2.00338094
Dispersion correction	-0.020538033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.49635	34.61689	-2.87946
y	-2.54679	2.81321	0.26642
z	1.89721	-0.63575	1.26146
μ [Debye]			8.01918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.58660791	Eh
Final Single Point Energy	-1649.60714595
Nuclear Repulsion	2400.20726631	Eh
Dispersion correction	-0.020538033	Eh

Report data

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