pyrasulfotole_CONF8_octanol

Title:	pyrasulfotole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376858
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_CONF8_octanol
S	0.109338	-2.400011	0.846411
F	4.369873	1.852061	0.322247
F	4.818534	-0.242719	0.484258
F	4.810153	0.709419	-1.443549
O	-1.757470	-1.247896	-1.824029
O	1.024123	-2.772197	1.922340
O	-1.281939	-2.101691	1.174344
O	-1.090328	1.810341	1.190478
N	-3.365972	2.003370	0.944431
N	-4.324178	1.357987	0.229708
C	0.796140	-0.979233	0.020745
C	-0.003446	-0.133557	-0.737750
C	-2.413045	0.472078	-0.368898
C	-1.464207	-0.381947	-1.013766
C	-3.792549	0.455772	-0.573762
C	2.151544	-0.736621	0.194757
C	-2.137104	1.464974	0.650400
C	2.726666	0.356749	-0.426143
C	0.594240	0.960356	-1.352516
C	1.946333	1.203093	-1.206903
C	-4.632675	-0.362682	-1.475546
C	0.153324	-3.683982	-0.374169
C	-3.713696	2.928402	1.986964
C	4.183299	0.661777	-0.261535
H	2.741668	-1.400003	0.812254
H	-0.007295	1.633987	-1.948773
H	-5.291060	1.650786	0.284657
H	2.381951	2.062793	-1.699394
H	-5.683951	-0.095352	-1.383844
H	-4.525468	-1.420034	-1.238844
H	-4.332029	-0.227572	-2.513213
H	-0.443298	-3.397605	-1.236812
H	1.184616	-3.865927	-0.670752
H	-0.262016	-4.582715	0.083922
H	-4.344777	3.726950	1.597751
H	-2.793647	3.369992	2.359172
H	-4.224525	2.430658	2.812266

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	1.460472
S1	C11	1.781020
S1	C22	1.772098
S1	O7	1.460201
F2	C24	1.338801
F3	C24	1.333358
F4	C24	1.338795
O5	C14	1.221637
O8	C17	1.227478
N9	N10	1.358494
N9	C17	1.373478
N9	C23	1.436479
N10	H27	1.011737
N10	C15	1.319919
C11	C12	1.389180
C11	C16	1.387898
C12	C19	1.389896
C12	C14	1.507218
C13	C14	1.430212
C13	C15	1.394728
C13	C17	1.449467
C15	C21	1.479491
C16	H25	1.081492
C16	C18	1.382657
C18	C20	1.390972
C18	C24	1.497303
C19	C20	1.381405
C19	H26	1.082195
C20	H28	1.082310
C21	H30	1.088813
C21	H31	1.088759
C21	H29	1.088603
C22	H32	1.087255
C22	H34	1.090906
C22	H33	1.088406
C23	H35	1.089692
C23	H36	1.086292
C23	H37	1.090788

Solvation input


CPCM Dielectric	-0.06118063Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1649.62434938	Eh
Nuclear Repulsion	2395.56071492	Eh
Electronic Energy	-4045.18506430	Eh
One Electron Energy	-7032.71447726	Eh
Two Electron Energy	2987.52941296	Eh
Potential Energy	-3293.59667825	Eh
Kinetic Energy	1643.97232887	Eh
Virial Ratio	2.00343803
Dispersion correction	-0.020263072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.57259	33.16656	-4.40603
y	-1.49565	3.04233	1.54668
z	-2.19350	0.30371	-1.88980
μ [Debye]			12.80437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62434938	Eh
Final Single Point Energy	-1649.64461245
CPCM Dielectric	-0.06118063	Eh
Nuclear Repulsion	2395.56071492	Eh
Dispersion correction	-0.020263072	Eh

Report data

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