pyrasulfotole_CONF4_octanol

Title:	pyrasulfotole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376860
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_octanol
S	0.040317	-2.257472	0.974542
F	4.491148	0.825477	1.033377
F	4.932648	-0.474737	-0.616311
F	4.654858	1.631632	-0.953220
O	-1.733447	-1.271211	-1.854880
O	0.890173	-2.540524	2.127101
O	-1.364263	-1.933364	1.205014
O	-1.081506	1.966141	0.969077
N	-3.372558	2.035532	0.831054
N	-4.330441	1.324817	0.181751
C	0.776164	-0.913675	0.059929
C	0.006658	-0.119640	-0.786464
C	-2.408805	0.494557	-0.462184
C	-1.451654	-0.374653	-1.074291
C	-3.794020	0.406906	-0.600345
C	2.129767	-0.681811	0.236870
C	-2.133726	1.542984	0.498893
C	2.739366	0.353438	-0.458360
C	0.634849	0.910206	-1.470861
C	1.990613	1.146348	-1.315464
C	-4.635609	-0.498191	-1.414623
C	0.141284	-3.633590	-0.143811
C	-3.709950	3.015552	1.824297
C	4.205200	0.589634	-0.253046
H	2.702690	-1.304745	0.912974
H	0.059354	1.544051	-2.133180
H	-5.310443	1.538253	0.312100
H	2.444316	1.958444	-1.866529
H	-5.694901	-0.314892	-1.238596
H	-4.421541	-1.537996	-1.171222
H	-4.434566	-0.362030	-2.476725
H	-0.311930	-4.493762	0.350508
H	-0.400107	-3.402855	-1.058390
H	1.186014	-3.842938	-0.365764
H	-4.369068	3.777670	1.409497
H	-2.788066	3.495240	2.140739
H	-4.183551	2.558594	2.694065

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	1.459714
S1	C11	1.784314
S1	C22	1.776122
S1	O7	1.459797
F2	C24	1.338758
F3	C24	1.339413
F4	C24	1.333490
O5	C14	1.221697
O8	C17	1.227722
N9	N10	1.358032
N9	C17	1.373914
N9	C23	1.435550
N10	H27	1.011410
N10	C15	1.319842
C11	C12	1.392484
C11	C16	1.384670
C12	C19	1.386941
C12	C14	1.508161
C13	C14	1.430503
C13	C15	1.394845
C13	C17	1.448633
C15	C21	1.480041
C16	H25	1.083238
C16	C18	1.388055
C18	C24	1.498870
C18	C20	1.387071
C19	C20	1.384921
C19	H26	1.082414
C20	H28	1.081212
C21	H30	1.089157
C21	H31	1.089504
C21	H29	1.089350
C22	H33	1.087565
C22	H34	1.088371
C22	H32	1.090711
C23	H35	1.089642
C23	H36	1.086327
C23	H37	1.090690

Solvation input


CPCM Dielectric	-0.06038922Eh
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	-1649.62384339	Eh
Nuclear Repulsion	2399.29362763	Eh
Electronic Energy	-4048.91747102	Eh
One Electron Energy	-7040.19257383	Eh
Two Electron Energy	2991.27510282	Eh
Potential Energy	-3293.57338440	Eh
Kinetic Energy	1643.94954101	Eh
Virial Ratio	2.00345163
Dispersion correction	-0.020416531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.50697	33.19049	-4.31649
y	-1.60762	2.81960	1.21198
z	-2.02202	0.28252	-1.73950
μ [Debye]			12.22359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1649.62384339	Eh
Final Single Point Energy	-1649.64425992
CPCM Dielectric	-0.06038922	Eh
Nuclear Repulsion	2399.29362763	Eh
Dispersion correction	-0.020416531	Eh

Report data

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