pyrasulfotole_CONF5_water

Title:	pyrasulfotole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376854
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_CONF5_water
S	0.049058	-2.224640	-1.175330
F	4.784972	-0.093254	-0.731432
F	4.452183	1.877935	0.057014
F	4.869326	0.248437	1.391103
O	-1.698533	-1.430522	1.700895
O	-1.367403	-1.910981	-1.356161
O	0.874689	-2.408624	-2.368044
O	-1.136290	2.014485	-0.901538
N	-3.411571	2.109764	-0.610035
N	-4.342723	1.376400	0.050612
C	0.782877	-0.932050	-0.191263
C	0.014995	-0.189350	0.697245
C	-2.408153	0.447380	0.482743
C	-1.436704	-0.469262	0.989159
C	-3.785302	0.381343	0.710560
C	2.140290	-0.691758	-0.356980
C	-2.170837	1.570353	-0.399131
C	2.747462	0.298867	0.394642
C	0.643608	0.804889	1.438433
C	1.996709	1.045585	1.296536
C	-4.599448	-0.566357	1.501142
C	0.202000	-3.672374	-0.164146
C	-3.785547	3.235405	-1.422599
C	4.214484	0.578259	0.269916
H	2.710424	-1.280076	-1.062839
H	0.067059	1.399670	2.134848
H	-5.324604	1.615481	-0.008223
H	2.455898	1.823811	1.892618
H	-5.657935	-0.322660	1.433357
H	-4.305544	-0.544081	2.549281
H	-4.456092	-1.583819	1.140308
H	-0.236702	-4.506413	-0.712392
H	1.255282	-3.867741	0.026781
H	-0.328582	-3.523610	0.773218
H	-2.874828	3.713425	-1.769324
H	-4.355235	3.958254	-0.840848
H	-4.369565	2.923043	-2.287392

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	1.462219
S1	C11	1.782601
S1	C22	1.772517
S1	O6	1.462000
F2	C24	1.333823
F3	C24	1.338277
F4	C24	1.339650
O5	C14	1.224395
O8	C17	1.232864
N9	N10	1.356953
N9	C17	1.369257
N9	C23	1.437771
N10	H27	1.012280
N10	C15	1.317721
C11	C16	1.388442
C11	C12	1.389494
C12	C19	1.390333
C12	C14	1.506982
C13	C14	1.428427
C13	C15	1.397427
C13	C17	1.447442
C15	C21	1.478509
C16	H25	1.081392
C16	C18	1.383810
C18	C24	1.498589
C18	C20	1.390910
C19	H26	1.082205
C19	C20	1.381648
C20	H28	1.082499
C21	H31	1.089028
C21	H30	1.088793
C21	H29	1.088291
C22	H34	1.087336
C22	H33	1.088129
C22	H32	1.090254
C23	H36	1.088802
C23	H35	1.085417
C23	H37	1.089272

Solvation input


CPCM Dielectric	-0.07709245Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1649.62499564	Eh
Nuclear Repulsion	2393.81362045	Eh
Electronic Energy	-4043.43861609	Eh
One Electron Energy	-7029.49257001	Eh
Two Electron Energy	2986.05395391	Eh
Potential Energy	-3293.56829896	Eh
Kinetic Energy	1643.94330331	Eh
Virial Ratio	2.00345614
Dispersion correction	-0.020268391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.44849	32.99877	-4.44972
y	-1.47117	2.72417	1.25300
z	2.71428	-0.49147	2.22281
μ [Debye]			13.03795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62499564	Eh
Final Single Point Energy	-1649.64526403
CPCM Dielectric	-0.07709245	Eh
Nuclear Repulsion	2393.81362045	Eh
Dispersion correction	-0.020268391	Eh

Report data

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