pyridate_CONF208_octanol

Title:	pyridate_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375762
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_CONF208_octanol
Cl	-6.193703	-1.246550	0.199801
S	0.885894	0.191715	2.024972
O	-1.250625	-0.537407	0.918668
O	-0.937088	1.688516	0.806136
N	-3.315268	-0.066401	-2.013298
N	-4.496875	-0.403195	-1.553627
C	4.740414	1.156101	1.307905
C	5.880116	0.237091	0.873679
C	3.555937	1.161262	0.348970
C	5.517893	-1.241332	0.744143
C	2.443164	2.129343	0.735584
C	4.957737	-1.864751	2.016681
C	1.732183	1.802333	2.040544
C	4.740989	-3.364551	1.887873
C	-0.561513	0.607785	1.145700
C	-2.340411	-0.484817	0.099832
C	-2.236281	-0.112915	-1.250395
C	-0.958243	0.265763	-1.881997
C	0.175950	-0.533897	-1.752176
C	-0.887531	1.443117	-2.623695
C	-3.561705	-0.847166	0.596138
C	1.367288	-0.152696	-2.352749
C	0.307358	1.825088	-3.212166
C	1.437974	1.029967	-3.075582
C	-4.614960	-0.795625	-0.310380
H	5.129717	2.175702	1.395844
H	4.413873	0.877904	2.314349
H	6.701208	0.336902	1.590980
H	6.276745	0.588028	-0.084638
H	3.140261	0.153650	0.255397
H	3.910576	1.428461	-0.651608
H	6.417450	-1.790335	0.446703
H	4.802711	-1.385171	-0.072711
H	2.855677	3.137848	0.842839
H	1.709613	2.187130	-0.071911
H	5.637972	-1.664081	2.851065
H	4.008903	-1.388191	2.279268
H	2.430813	1.730923	2.875555
H	1.005935	2.569389	2.308113
H	4.051593	-3.598637	1.073981
H	4.322537	-3.789520	2.801681
H	5.677871	-3.886747	1.682917
H	0.132679	-1.467944	-1.206185
H	-1.764416	2.069415	-2.725895
H	-3.695596	-1.145892	1.627151
H	2.241368	-0.783452	-2.255155
H	0.355795	2.746951	-3.777027
H	2.371013	1.329981	-3.534941

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	1.719316
S2	C15	1.743910
S2	C13	1.819488
O3	C16	1.364145
O3	C15	1.355686
O4	C15	1.193457
N5	C17	1.322270
N5	N6	1.311839
N6	C25	1.309049
C7	C8	1.527106
C7	H26	1.094932
C7	H27	1.094053
C7	C9	1.523998
C8	H28	1.094840
C8	H29	1.094917
C8	C10	1.527652
C9	H31	1.094678
C9	C11	1.524767
C9	H30	1.093995
C10	H33	1.095183
C10	H32	1.095024
C10	C12	1.523738
C11	H34	1.094876
C11	H35	1.092467
C11	C13	1.521627
C12	C14	1.520846
C12	H36	1.095073
C12	H37	1.093777
C13	H39	1.089681
C13	H38	1.091067
C14	H42	1.091991
C14	H41	1.091213
C14	H40	1.092009
C16	C21	1.367178
C16	C17	1.404374
C17	C18	1.475025
C18	C20	1.393298
C18	C19	1.393809
C19	H43	1.082785
C19	C22	1.387548
C20	C23	1.385626
C20	H44	1.082415
C21	C25	1.390603
C21	H45	1.081736
C22	H46	1.082309
C22	C24	1.387867
C23	H47	1.082241
C23	C24	1.388944
C24	H48	1.082396

Solvation input


CPCM Dielectric	-0.02513754Eh
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	-1856.33135688	Eh
Nuclear Repulsion	2501.11529865	Eh
Electronic Energy	-4357.44665553	Eh
One Electron Energy	-7514.11427009	Eh
Two Electron Energy	3156.66761456	Eh
Potential Energy	-3706.93080995	Eh
Kinetic Energy	1850.59945308	Eh
Virial Ratio	2.00309732
Dispersion correction	-0.026809219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.00998	-73.42123	2.58876
y	2.01422	-1.95458	0.05964
z	8.83174	-7.23821	1.59353
μ [Debye]			7.72830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33135688	Eh
Final Single Point Energy	-1856.35816609
CPCM Dielectric	-0.02513754	Eh
Nuclear Repulsion	2501.11529865	Eh
Dispersion correction	-0.026809219	Eh

Report data

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