pyridate_CONF96_octanol

Title:	pyridate_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375624
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF96_octanol
Cl	-6.259782	-0.915783	0.372401
S	0.873167	-3.114733	-0.011239
O	-1.431227	-2.171128	-0.382600
O	-0.336480	-1.143046	1.292238
N	-3.151630	0.985981	-0.766674
N	-4.369479	0.662624	-0.403789
C	4.523044	0.632960	1.007756
C	3.576943	1.745256	1.451177
C	4.023273	-0.764679	1.373784
C	3.970365	3.139275	0.972872
C	2.852024	-1.223391	0.509557
C	5.290939	3.655846	1.532156
C	2.242886	-2.516851	1.024949
C	5.577214	5.090157	1.112881
C	-0.364351	-1.968307	0.429658
C	-2.417219	-1.227430	-0.380824
C	-2.174666	0.095656	-0.788680
C	-0.853883	0.579993	-1.232585
C	-0.372681	1.792335	-0.739868
C	-0.088033	-0.138034	-2.150135
C	-3.681699	-1.586122	-0.008421
C	0.860600	2.272472	-1.150255
C	1.145532	0.347869	-2.558263
C	1.625864	1.548229	-2.055035
C	-4.631432	-0.571597	-0.058170
H	5.505218	0.785901	1.462461
H	4.679487	0.691342	-0.075812
H	3.511786	1.742642	2.544980
H	2.566344	1.533430	1.091582
H	3.731443	-0.775597	2.429634
H	4.840149	-1.485462	1.276985
H	3.175904	3.840441	1.249100
H	4.012439	3.150377	-0.122477
H	2.084868	-0.447936	0.478587
H	3.192058	-1.366474	-0.519098
H	5.269044	3.592592	2.625101
H	6.115142	3.014724	1.207668
H	2.969223	-3.331947	1.004907
H	1.890630	-2.427603	2.053266
H	6.526116	5.446286	1.517151
H	4.796781	5.769370	1.462715
H	5.628463	5.183980	0.026025
H	-0.960880	2.354339	-0.025907
H	-0.458159	-1.062735	-2.573864
H	-3.922750	-2.589962	0.313851
H	1.226891	3.212676	-0.758716
H	1.730229	-0.214939	-3.274000
H	2.591521	1.921775	-2.370723

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.719122
S2	C13	1.818592
S2	C15	1.743598
O3	C16	1.364826
O3	C15	1.356143
O4	C15	1.194101
N5	C17	1.321976
N5	N6	1.311259
N6	C25	1.308195
C7	C8	1.526084
C7	H27	1.096359
C7	C9	1.528772
C7	H26	1.093075
C8	C10	1.525400
C8	H29	1.093384
C8	H28	1.095745
C9	H31	1.093702
C9	H30	1.095492
C9	C11	1.526148
C10	H33	1.096213
C10	H32	1.095036
C10	C12	1.524323
C11	C13	1.519775
C11	H35	1.092807
C11	H34	1.091246
C12	H37	1.093453
C12	H36	1.094993
C12	C14	1.521510
C13	H38	1.091947
C13	H39	1.090635
C14	H42	1.092101
C14	H40	1.091182
C14	H41	1.092149
C16	C21	1.366109
C16	C17	1.405608
C17	C18	1.475162
C18	C20	1.394269
C18	C19	1.394309
C19	H43	1.082389
C19	C22	1.385616
C20	C23	1.387210
C20	H44	1.082410
C21	H45	1.081508
C21	C25	1.390586
C22	C24	1.388807
C22	H46	1.082338
C23	H47	1.082083
C23	C24	1.387379
C24	H48	1.082446

Solvation input


CPCM Dielectric	-0.02460547Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33206735	Eh
Nuclear Repulsion	2490.55200099	Eh
Electronic Energy	-4346.88406834	Eh
One Electron Energy	-7493.24088303	Eh
Two Electron Energy	3146.35681469	Eh
Potential Energy	-3706.93914026	Eh
Kinetic Energy	1850.60707291	Eh
Virial Ratio	2.00309358
Dispersion correction	-0.027128085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.79001	-72.38640	2.40362
y	28.18743	-29.93977	-1.75234
z	9.76367	-9.78785	-0.02419
μ [Debye]			7.56100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33206735	Eh
Final Single Point Energy	-1856.35919543
CPCM Dielectric	-0.02460547	Eh
Nuclear Repulsion	2490.55200099	Eh
Dispersion correction	-0.027128085	Eh

Report data

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