pyridate_CONF181_octanol

Title:	pyridate_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292857
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF181_octanol
Cl	-6.303387	-0.650128	0.549295
S	0.839664	-2.774924	0.608679
O	-1.490418	-2.061201	-0.021728
O	-0.319491	-0.413478	0.964859
N	-3.376198	0.619733	-1.545968
N	-4.551396	0.462482	-0.983822
C	3.831300	0.954313	1.367367
C	5.069013	1.804680	1.624835
C	4.091442	-0.172112	0.374718
C	4.834154	2.927250	2.626440
C	2.849869	-0.967440	-0.018033
C	6.066055	3.792082	2.862298
C	2.269181	-1.778445	1.130640
C	5.829758	4.894965	3.882544
C	-0.386653	-1.534221	0.559006
C	-2.516401	-1.213197	-0.324473
C	-2.363106	-0.181805	-1.265216
C	-1.093206	0.088982	-1.965669
C	-0.398280	-0.926687	-2.619632
C	-0.589912	1.388513	-1.984374
C	-3.732092	-1.394206	0.271809
C	0.783746	-0.640655	-3.287484
C	0.596639	1.666872	-2.643680
C	1.285361	0.652949	-3.297232
C	-4.728583	-0.508483	-0.124748
H	3.025375	1.590770	0.985178
H	3.471721	0.546471	2.317635
H	5.416703	2.230784	0.677081
H	5.881598	1.163174	1.983890
H	4.852244	-0.850749	0.775218
H	4.518188	0.253261	-0.538671
H	4.503831	2.499583	3.579664
H	4.010406	3.560139	2.277673
H	2.092661	-0.283636	-0.409898
H	3.103054	-1.650233	-0.832331
H	6.895715	3.160025	3.194613
H	6.384886	4.235090	1.913418
H	2.991915	-2.510289	1.497594
H	1.970770	-1.168890	1.983093
H	6.724162	5.501575	4.033705
H	5.545570	4.483505	4.853348
H	5.029213	5.566411	3.564704
H	-0.787009	-1.937028	-2.635137
H	-1.121900	2.179122	-1.470406
H	-3.903464	-2.168167	1.007662
H	1.311897	-1.432363	-3.802870
H	0.984196	2.677400	-2.646440
H	2.210193	0.872262	-3.815283

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	1.718838
S2	C13	1.819047
S2	C15	1.745183
O3	C16	1.365066
O3	C15	1.353978
O4	C15	1.193856
N5	C17	1.321983
N5	N6	1.312184
N6	C25	1.308502
C7	C9	1.523765
C7	C8	1.523597
C7	H26	1.095747
C7	H27	1.094825
C8	C10	1.522674
C8	H29	1.095785
C8	H28	1.095760
C9	C11	1.525878
C9	H30	1.095339
C9	H31	1.094227
C10	C12	1.523530
C10	H33	1.095786
C10	H32	1.095741
C11	C13	1.521308
C11	H34	1.092936
C11	H35	1.092424
C12	C14	1.520884
C12	H37	1.094661
C12	H36	1.094653
C13	H38	1.092060
C13	H39	1.089625
C14	H42	1.092124
C14	H41	1.092027
C14	H40	1.091230
C16	C17	1.404374
C16	C21	1.366097
C17	C18	1.475333
C18	C20	1.393713
C18	C19	1.393619
C19	C22	1.387453
C19	H43	1.082654
C20	C23	1.385666
C20	H44	1.082699
C21	C25	1.390955
C21	H45	1.081602
C22	C24	1.387488
C22	H46	1.082297
C23	C24	1.389067
C23	H47	1.082301
C24	H48	1.082492

Solvation input


CPCM Dielectric	-0.02516869Eh
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	-1856.33426263	Eh
Nuclear Repulsion	2424.82617131	Eh
Electronic Energy	-4281.16043394	Eh
One Electron Energy	-7361.82872535	Eh
Two Electron Energy	3080.66829142	Eh
Potential Energy	-3706.94115089	Eh
Kinetic Energy	1850.60688826	Eh
Virial Ratio	2.00309486
Dispersion correction	-0.024255791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.84582	-76.39690	2.44893
y	27.75024	-29.34250	-1.59226
z	16.41984	-15.90697	0.51287
μ [Debye]			7.53830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33426263	Eh
CPCM Dielectric	-0.02516869	Eh
Nuclear Repulsion	2424.82617131	Eh
Dispersion correction	-0.024255791	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License