pyridate_CONF43_octanol

Title:	pyridate_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375686
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_CONF43_octanol
Cl	-5.756271	-0.088265	1.023201
S	0.968688	-3.086150	0.533982
O	-1.163701	-1.881232	-0.009357
O	0.284650	-0.586721	1.128408
N	-2.773573	1.220875	-0.964110
N	-3.939018	1.092504	-0.379990
C	4.309260	0.241048	1.356705
C	3.987653	1.318172	0.325497
C	4.627428	-1.113140	0.722979
C	3.530277	2.651948	0.908845
C	3.407345	-1.815978	0.126969
C	2.209538	2.583620	1.669088
C	2.546050	-2.472131	1.196569
C	1.672704	3.957136	2.040091
C	0.010988	-1.627938	0.612106
C	-2.080048	-0.875021	-0.123429
C	-1.841191	0.284721	-0.879307
C	-0.580038	0.563055	-1.590740
C	0.058429	-0.410223	-2.357806
C	-0.031717	1.843356	-1.515093
C	-3.293002	-1.030365	0.488148
C	1.235893	-0.106976	-3.026085
C	1.144412	2.140639	-2.183636
C	1.783727	1.164869	-2.937120
C	-4.197517	0.008702	0.306544
H	3.479293	0.130609	2.061100
H	5.165370	0.567748	1.955067
H	3.211255	0.961971	-0.358707
H	4.875700	1.483554	-0.293437
H	5.095064	-1.770104	1.463114
H	5.374212	-0.972614	-0.064178
H	3.425010	3.368797	0.087525
H	4.307980	3.060430	1.564106
H	2.810283	-1.103616	-0.447064
H	3.725790	-2.583364	-0.581804
H	1.468418	2.059245	1.058064
H	2.328492	1.985974	2.576851
H	3.039936	-3.354754	1.606534
H	2.330723	-1.812105	2.036619
H	2.384968	4.513234	2.653615
H	0.742243	3.883694	2.605501
H	1.468792	4.556568	1.150147
H	-0.368996	-1.398996	-2.464808
H	-0.521312	2.604513	-0.921440
H	-3.525361	-1.903923	1.082213
H	1.721763	-0.867683	-3.622995
H	1.565228	3.135155	-2.111032
H	2.705624	1.396536	-3.454789

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	1.718346
S2	C15	1.746332
S2	C13	1.817722
O3	C16	1.365710
O3	C15	1.352874
O4	C15	1.193981
N5	C17	1.323976
N5	N6	1.309938
N6	C25	1.308731
C7	H27	1.094392
C7	H26	1.094173
C7	C9	1.528615
C7	C8	1.525456
C8	C10	1.525925
C8	H28	1.094444
C8	H29	1.095015
C9	H31	1.094098
C9	C11	1.528990
C9	H30	1.094571
C10	H33	1.095923
C10	C12	1.525447
C10	H32	1.095226
C11	C13	1.521976
C11	H35	1.092084
C11	H34	1.092454
C12	H37	1.093327
C12	H36	1.094339
C12	C14	1.520651
C13	H39	1.089809
C13	H38	1.091338
C14	H42	1.092199
C14	H41	1.091256
C14	H40	1.092235
C16	C17	1.404780
C16	C21	1.367266
C17	C18	1.474488
C18	C20	1.394829
C18	C19	1.394023
C19	H43	1.082503
C19	C22	1.387435
C20	H44	1.082353
C20	C23	1.385138
C21	H45	1.081669
C21	C25	1.389528
C22	H46	1.082149
C22	C24	1.387669
C23	H47	1.082321
C23	C24	1.388736
C24	H48	1.082379

Solvation input


CPCM Dielectric	-0.02462469Eh
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	-1856.33058008	Eh
Nuclear Repulsion	2563.77858190	Eh
Electronic Energy	-4420.10916198	Eh
One Electron Energy	-7639.97559526	Eh
Two Electron Energy	3219.86643328	Eh
Potential Energy	-3706.93263403	Eh
Kinetic Energy	1850.60205395	Eh
Virial Ratio	2.00309549
Dispersion correction	-0.028806912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.03384	-58.85149	2.18235
y	17.19325	-19.20026	-2.00701
z	5.63876	-5.42460	0.21416
μ [Debye]			7.55586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33058008	Eh
Final Single Point Energy	-1856.35938699
CPCM Dielectric	-0.02462469	Eh
Nuclear Repulsion	2563.7785819	Eh
Dispersion correction	-0.028806912	Eh

Report data

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