pyridate_CONF427_octanol

Title:	pyridate_CONF427_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375687
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_CONF427_octanol
Cl	-5.957940	-1.736593	-0.989444
S	1.395324	-2.087735	0.009263
O	-0.925668	-1.398671	-0.660713
O	-0.660166	-1.478196	1.573266
N	-3.517822	1.025089	0.005593
N	-4.599645	0.328950	-0.249515
C	3.865451	0.216118	0.681719
C	5.170544	0.952086	0.399463
C	3.882204	-0.521155	2.015012
C	5.109569	1.888361	-0.804192
C	2.559167	-1.155850	2.433708
C	4.769226	1.208085	-2.125212
C	2.135167	-2.388010	1.645330
C	4.798549	2.172829	-3.301770
C	-0.211735	-1.605130	0.473515
C	-2.163345	-0.836728	-0.529664
C	-2.312704	0.501072	-0.133650
C	-1.166443	1.379004	0.165162
C	-1.155607	2.109276	1.351615
C	-0.110575	1.513116	-0.735362
C	-3.277107	-1.575584	-0.811455
C	-0.096349	2.956038	1.638411
C	0.937969	2.374720	-0.451358
C	0.951061	3.092160	0.737129
C	-4.488384	-0.908909	-0.657575
H	3.657043	-0.481595	-0.132093
H	3.037080	0.932429	0.682757
H	5.976200	0.223389	0.256741
H	5.448459	1.537584	1.281994
H	4.171880	0.187069	2.797543
H	4.663424	-1.289384	2.003490
H	6.075234	2.394266	-0.906679
H	4.377471	2.680206	-0.608008
H	2.653200	-1.484846	3.472604
H	1.762794	-0.407044	2.430888
H	5.474315	0.389729	-2.304443
H	3.779693	0.746228	-2.066390
H	2.994581	-3.028339	1.435153
H	1.427791	-2.995996	2.209516
H	4.554537	1.671346	-4.239655
H	5.783831	2.628511	-3.420840
H	4.078449	2.983568	-3.168905
H	-1.972178	2.004681	2.054775
H	-0.115123	0.971419	-1.672774
H	-3.219773	-2.610989	-1.118761
H	-0.090505	3.511377	2.567207
H	1.746611	2.484994	-1.162370
H	1.776026	3.756403	0.960551

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	1.718951
S2	C15	1.740999
S2	C13	1.820508
O3	C16	1.365576
O3	C15	1.356023
O4	C15	1.194427
N5	C17	1.321473
N5	N6	1.311499
N6	C25	1.308123
C7	H26	1.092029
C7	C9	1.523654
C7	H27	1.095126
C7	C8	1.524659
C8	C10	1.526144
C8	H29	1.094945
C8	H28	1.095651
C9	H30	1.094463
C9	H31	1.095725
C9	C11	1.525966
C10	H32	1.094967
C10	H33	1.096118
C10	C12	1.524370
C11	C13	1.523002
C11	H34	1.093794
C11	H35	1.093128
C12	H37	1.093594
C12	C14	1.521801
C12	H36	1.094980
C13	H38	1.092148
C13	H39	1.090107
C14	H41	1.092064
C14	H42	1.092472
C14	H40	1.091172
C16	C17	1.403155
C16	C21	1.365936
C17	C18	1.474438
C18	C19	1.393228
C18	C20	1.394198
C19	C22	1.386104
C19	H43	1.082664
C20	C23	1.386530
C20	H44	1.082681
C21	H45	1.081567
C21	C25	1.391160
C22	H46	1.082173
C22	C24	1.388491
C23	H47	1.082405
C23	C24	1.388306
C24	H48	1.082452

Solvation input


CPCM Dielectric	-0.02534598Eh
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	-1856.32971762	Eh
Nuclear Repulsion	2511.04853084	Eh
Electronic Energy	-4367.37824846	Eh
One Electron Energy	-7534.12987559	Eh
Two Electron Energy	3166.75162713	Eh
Potential Energy	-3706.94408294	Eh
Kinetic Energy	1850.61436532	Eh
Virial Ratio	2.00308835
Dispersion correction	-0.026759127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	72.06523	-69.28392	2.78132
y	18.23121	-19.41769	-1.18648
z	2.51904	-2.59849	-0.07945
μ [Debye]			7.68857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32971762	Eh
Final Single Point Energy	-1856.35647675
CPCM Dielectric	-0.02534598	Eh
Nuclear Repulsion	2511.04853084	Eh
Dispersion correction	-0.026759127	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License