pyridate_CONF442_octanol

Title:	pyridate_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375682
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_CONF442_octanol
Cl	-6.097876	-1.478663	-0.730067
S	1.089841	-2.299854	0.905105
O	-1.097337	-1.576501	-0.090655
O	-0.745829	-0.686846	1.947317
N	-3.376628	1.193968	-0.558078
N	-4.525569	0.568256	-0.648457
C	4.476499	0.920740	1.275223
C	5.671486	1.011225	0.321775
C	3.784238	-0.436286	1.339389
C	5.352929	1.294695	-1.146489
C	2.631778	-0.450662	2.333379
C	4.676262	0.174149	-1.928803
C	1.931739	-1.795148	2.437231
C	4.539459	0.505116	-3.407631
C	-0.380471	-1.372460	1.040825
C	-2.245556	-0.860427	-0.266588
C	-2.240822	0.538110	-0.388924
C	-1.014641	1.355387	-0.319460
C	0.106556	1.044777	-1.087088
C	-0.988678	2.472823	0.513149
C	-3.432095	-1.531937	-0.365749
C	1.236661	1.846987	-1.021747
C	0.147791	3.262379	0.585570
C	1.262463	2.952297	-0.182710
C	-4.554271	-0.738103	-0.572545
H	3.744113	1.692634	1.012378
H	4.818479	1.170800	2.284869
H	6.272382	0.097801	0.397703
H	6.320910	1.818194	0.672268
H	4.514789	-1.201822	1.623087
H	3.412569	-0.720898	0.352985
H	6.292160	1.542251	-1.654168
H	4.738054	2.200772	-1.209621
H	3.006593	-0.207821	3.333014
H	1.907154	0.329086	2.082278
H	5.250326	-0.750582	-1.811440
H	3.684585	-0.032483	-1.520214
H	2.649724	-2.595210	2.628085
H	1.206248	-1.820196	3.249987
H	4.025534	-0.288870	-3.951853
H	5.515094	0.646819	-3.876832
H	3.970001	1.424959	-3.558101
H	0.095347	0.197710	-1.761639
H	-1.854678	2.716586	1.115331
H	-3.489438	-2.608613	-0.279184
H	2.096260	1.610827	-1.635462
H	0.162413	4.122148	1.242917
H	2.146987	3.574210	-0.131362

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	1.719290
S2	C13	1.819596
S2	C15	1.743645
O3	C15	1.354908
O3	C16	1.364596
O4	C15	1.193851
N5	C17	1.322429
N5	N6	1.311392
N6	C25	1.308877
C7	H27	1.094927
C7	H26	1.096037
C7	C8	1.531419
C7	C9	1.524750
C8	H29	1.093525
C8	C10	1.528932
C8	H28	1.095986
C9	H30	1.095552
C9	C11	1.521968
C9	H31	1.091849
C10	H32	1.095982
C10	H33	1.096828
C10	C12	1.524965
C11	H34	1.094864
C11	H35	1.093681
C11	C13	1.519369
C12	C14	1.521574
C12	H36	1.094738
C12	H37	1.092275
C13	H39	1.089742
C13	H38	1.091800
C14	H42	1.092261
C14	H41	1.091830
C14	H40	1.091197
C16	C21	1.366980
C16	C17	1.403885
C17	C18	1.475224
C18	C20	1.393763
C18	C19	1.393849
C19	C22	1.387425
C19	H43	1.082898
C20	C23	1.385715
C20	H44	1.082589
C21	H45	1.081671
C21	C25	1.390042
C22	H46	1.082279
C22	C24	1.387933
C23	H47	1.082369
C23	C24	1.388848
C24	H48	1.082495

Solvation input


CPCM Dielectric	-0.02521063Eh
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	-1856.32951126	Eh
Nuclear Repulsion	2514.66995075	Eh
Electronic Energy	-4370.99946201	Eh
One Electron Energy	-7541.25548694	Eh
Two Electron Energy	3170.25602493	Eh
Potential Energy	-3706.93019032	Eh
Kinetic Energy	1850.60067905	Eh
Virial Ratio	2.00309566
Dispersion correction	-0.027518000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.13577	-71.48130	2.65446
y	14.26610	-15.62466	-1.35856
z	-0.57092	1.08733	0.51641
μ [Debye]			7.69227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32951126	Eh
Final Single Point Energy	-1856.35702926
CPCM Dielectric	-0.02521063	Eh
Nuclear Repulsion	2514.66995075	Eh
Dispersion correction	-0.027518000	Eh

Report data

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