pyrasulfotole_CONF4_water

Title:	pyrasulfotole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376855
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_CONF4_water
S	0.094433	-2.292513	1.020727
F	4.507354	0.845806	0.947639
F	4.911052	-0.447562	-0.716549
F	4.597750	1.655046	-1.043326
O	-1.758199	-1.333982	-1.776655
O	0.949280	-2.535772	2.181562
O	-1.319903	-2.004323	1.252890
O	-1.105080	1.827947	1.125913
N	-3.374576	2.041691	0.837254
N	-4.331469	1.385246	0.131565
C	0.786449	-0.939037	0.090241
C	-0.016356	-0.158438	-0.736844
C	-2.424790	0.456363	-0.409065
C	-1.474229	-0.427568	-1.004586
C	-3.803268	0.450051	-0.632628
C	2.141199	-0.687971	0.228090
C	-2.152684	1.478464	0.577847
C	2.715490	0.354051	-0.486856
C	0.576721	0.881693	-1.437497
C	1.932682	1.137103	-1.321719
C	-4.641081	-0.381642	-1.522334
C	0.235659	-3.676615	-0.077584
C	-3.726521	2.996804	1.853653
C	4.183613	0.607687	-0.329242
H	2.744615	-1.301037	0.885966
H	-0.027427	1.506601	-2.082207
H	-5.296582	1.689380	0.168708
H	2.358039	1.954285	-1.887127
H	-5.688099	-0.091153	-1.458599
H	-4.557212	-1.432781	-1.250026
H	-4.316861	-0.282726	-2.557253
H	-0.180305	-4.546922	0.430653
H	-0.320992	-3.476474	-0.989931
H	1.285417	-3.848348	-0.307046
H	-4.369280	3.772312	1.440764
H	-2.811558	3.462616	2.206040
H	-4.227572	2.519233	2.695179

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	O6	1.462011
S1	C11	1.782298
S1	C22	1.772560
S1	O7	1.461951
F2	C24	1.338631
F3	C24	1.338927
F4	C24	1.333562
O5	C14	1.224057
O8	C17	1.232878
N9	N10	1.358146
N9	C17	1.370232
N9	C23	1.438462
N10	H27	1.012581
N10	C15	1.318172
C11	C12	1.392085
C11	C16	1.384696
C12	C19	1.387273
C12	C14	1.506489
C13	C14	1.428127
C13	C15	1.396503
C13	C17	1.446626
C15	C21	1.478249
C16	H25	1.082941
C16	C18	1.388081
C18	C24	1.498185
C18	C20	1.386707
C19	C20	1.384655
C19	H26	1.082200
C20	H28	1.080926
C21	H30	1.089072
C21	H31	1.089018
C21	H29	1.088436
C22	H33	1.087333
C22	H34	1.088181
C22	H32	1.090305
C23	H35	1.088590
C23	H36	1.085502
C23	H37	1.089629

Solvation input


CPCM Dielectric	-0.07790094Eh
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	-1649.62516988	Eh
Nuclear Repulsion	2396.79757950	Eh
Electronic Energy	-4046.42274938	Eh
One Electron Energy	-7035.53772156	Eh
Two Electron Energy	2989.11497218	Eh
Potential Energy	-3293.57642592	Eh
Kinetic Energy	1643.95125604	Eh
Virial Ratio	2.00345139
Dispersion correction	-0.020323656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.33280	32.87810	-4.45471
y	-1.26393	2.81187	1.54794
z	-2.03216	-0.12419	-2.15635
μ [Debye]			13.18073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62516988	Eh
Final Single Point Energy	-1649.64549354
CPCM Dielectric	-0.07790094	Eh
Nuclear Repulsion	2396.7975795	Eh
Dispersion correction	-0.020323656	Eh

Report data

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