pyridate_CONF507_octanol

Title:	pyridate_CONF507_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375667
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_CONF507_octanol
Cl	-5.982790	-1.855813	-1.202394
S	1.365683	-2.096176	-0.033291
O	-0.968763	-1.467498	-0.732266
O	-0.715272	-1.508843	1.503080
N	-3.607254	0.909648	-0.068230
N	-4.673204	0.209227	-0.376397
C	4.046988	0.078939	0.542644
C	5.461335	0.599134	0.302837
C	3.850902	-0.407986	1.972940
C	5.676418	1.219464	-1.075872
C	2.466110	-0.950217	2.311671
C	5.018370	2.583617	-1.249903
C	2.099628	-2.260439	1.622428
C	5.214558	3.163843	-2.642374
C	-0.256803	-1.643847	0.408166
C	-2.214535	-0.921416	-0.615587
C	-2.392650	0.402051	-0.183859
C	-1.264925	1.276774	0.187411
C	-1.284610	1.932898	1.416147
C	-0.186936	1.463636	-0.675393
C	-3.310852	-1.664908	-0.949368
C	-0.233389	2.759110	1.781358
C	0.855314	2.302699	-0.311127
C	0.839226	2.945468	0.918898
C	-4.533844	-1.016853	-0.812075
H	3.850073	-0.727807	-0.170065
H	3.308409	0.857398	0.327810
H	6.162411	-0.230501	0.438408
H	5.718351	1.335947	1.072536
H	4.060333	0.423853	2.652602
H	4.596916	-1.176788	2.203268
H	5.307934	0.532705	-1.846582
H	6.750495	1.325014	-1.259013
H	2.432035	-1.144263	3.387117
H	1.702794	-0.190460	2.123390
H	3.947623	2.513822	-1.039310
H	5.426782	3.273801	-0.504686
H	2.983022	-2.884171	1.469019
H	1.408352	-2.850731	2.223177
H	6.274168	3.264694	-2.887390
H	4.762777	4.153133	-2.732413
H	4.761799	2.527015	-3.405451
H	-2.116827	1.784686	2.092430
H	-0.166973	0.979294	-1.643540
H	-3.230523	-2.690474	-1.283452
H	-0.251689	3.256908	2.742137
H	1.680781	2.454725	-0.993893
H	1.659162	3.592426	1.203328

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	1.719200
S2	C15	1.741249
S2	C13	1.818533
O3	C16	1.365199
O3	C15	1.355939
O4	C15	1.194678
N5	N6	1.312176
N5	C17	1.321472
N6	C25	1.308629
C7	C8	1.525938
C7	H26	1.094335
C7	C9	1.523579
C7	H27	1.094372
C8	H29	1.096078
C8	C10	1.527059
C8	H28	1.094615
C9	H30	1.094421
C9	H31	1.095739
C9	C11	1.525255
C10	C12	1.524542
C10	H33	1.094679
C10	H32	1.096090
C11	H35	1.093312
C11	C13	1.525138
C11	H34	1.093343
C12	H37	1.094761
C12	H36	1.093490
C12	C14	1.521226
C13	H38	1.092227
C13	H39	1.089590
C14	H40	1.092235
C14	H41	1.091287
C14	H42	1.092166
C16	C21	1.366053
C16	C17	1.403452
C17	C18	1.474702
C18	C20	1.393344
C18	C19	1.393082
C19	H43	1.082548
C19	C22	1.386027
C20	H44	1.082725
C20	C23	1.386723
C21	H45	1.081596
C21	C25	1.390875
C22	C24	1.388909
C22	H46	1.082236
C23	C24	1.387938
C23	H47	1.081978
C24	H48	1.082474

Solvation input


CPCM Dielectric	-0.02564368Eh
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	-1856.32987081	Eh
Nuclear Repulsion	2495.23472490	Eh
Electronic Energy	-4351.56459571	Eh
One Electron Energy	-7502.45943462	Eh
Two Electron Energy	3150.89483891	Eh
Potential Energy	-3706.93910900	Eh
Kinetic Energy	1850.60923819	Eh
Virial Ratio	2.00309122
Dispersion correction	-0.026311854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.62297	-71.80422	2.81875
y	21.73691	-22.81243	-1.07552
z	5.42690	-5.44460	-0.01770
μ [Debye]			7.66866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32987081	Eh
Final Single Point Energy	-1856.35618266
CPCM Dielectric	-0.02564368	Eh
Nuclear Repulsion	2495.2347249	Eh
Dispersion correction	-0.026311854	Eh

Report data

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