pyridate_CONF671_octanol

Title:	pyridate_CONF671_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375649
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_CONF671_octanol
Cl	-6.141577	-1.177848	0.357506
S	1.038190	-2.816936	0.236575
O	-1.195692	-1.873478	-0.380707
O	-0.375855	-0.946232	1.499478
N	-3.254620	1.080528	-0.705324
N	-4.432034	0.614343	-0.369845
C	4.935211	-0.178070	1.075129
C	5.172975	1.314016	1.274328
C	3.501946	-0.646715	1.319490
C	4.403117	2.224047	0.325938
C	3.445507	-2.157101	1.502201
C	4.794125	3.689037	0.484267
C	2.059800	-2.729951	1.744348
C	4.047972	4.623407	-0.455328
C	-0.262421	-1.709707	0.589142
C	-2.281928	-1.044700	-0.366984
C	-2.181336	0.306653	-0.728607
C	-0.915907	0.952061	-1.119938
C	-0.027887	0.345078	-2.007551
C	-0.621414	2.218457	-0.616522
C	-3.503165	-1.553078	-0.023246
C	1.137756	0.998052	-2.380307
C	0.546464	2.863116	-0.987961
C	1.427930	2.255934	-1.872379
C	-4.558961	-0.649500	-0.055690
H	5.600748	-0.720834	1.754422
H	5.242746	-0.466462	0.064242
H	6.243700	1.511194	1.158744
H	4.929627	1.581698	2.308418
H	2.852095	-0.340301	0.493316
H	3.103827	-0.164840	2.218966
H	3.326492	2.116184	0.491773
H	4.584206	1.909440	-0.708514
H	3.911755	-2.660327	0.649578
H	4.049760	-2.428538	2.373313
H	4.618910	3.999543	1.519221
H	5.871035	3.791950	0.317536
H	2.128543	-3.758344	2.097678
H	1.514667	-2.164040	2.499690
H	4.220040	4.359823	-1.500947
H	4.367007	5.658783	-0.324570
H	2.971300	4.591205	-0.278808
H	-0.252689	-0.620582	-2.441098
H	-1.304533	2.694802	0.074661
H	-3.632385	-2.587589	0.264646
H	1.815560	0.523621	-3.077607
H	0.767420	3.843145	-0.585837
H	2.337880	2.762618	-2.165967

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	1.718882
S2	C15	1.744090
S2	C13	1.823358
O3	C16	1.366371
O3	C15	1.355885
O4	C15	1.193513
N5	C17	1.323391
N5	N6	1.310030
N6	C25	1.308474
C7	C8	1.523986
C7	H27	1.095281
C7	C9	1.527609
C7	H26	1.094975
C8	H29	1.095543
C8	H28	1.094847
C8	C10	1.523247
C9	H31	1.095335
C9	C11	1.522444
C9	H30	1.094879
C10	H32	1.094649
C10	C12	1.524517
C10	H33	1.096295
C11	H35	1.094366
C11	H34	1.094344
C11	C13	1.518873
C12	H36	1.094643
C12	H37	1.094589
C12	C14	1.520733
C13	H38	1.089569
C13	H39	1.089939
C14	H42	1.091521
C14	H40	1.091972
C14	H41	1.091277
C16	C17	1.402514
C16	C21	1.366757
C17	C18	1.473432
C18	C19	1.394584
C18	C20	1.394243
C19	C22	1.387100
C19	H43	1.082127
C20	C23	1.384735
C20	H44	1.082262
C21	H45	1.081570
C21	C25	1.390040
C22	C24	1.387249
C22	H46	1.082003
C23	H47	1.082119
C23	C24	1.388469
C24	H48	1.082096

Solvation input


CPCM Dielectric	-0.02508328Eh
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	-1856.33064894	Eh
Nuclear Repulsion	2478.89479503	Eh
Electronic Energy	-4335.22544397	Eh
One Electron Energy	-7470.02713621	Eh
Two Electron Energy	3134.80169224	Eh
Potential Energy	-3706.94490327	Eh
Kinetic Energy	1850.61425433	Eh
Virial Ratio	2.00308892
Dispersion correction	-0.025646976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	72.80016	-70.32855	2.47161
y	23.41306	-25.22847	-1.81541
z	6.13519	-5.89372	0.24147
μ [Debye]			7.81902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33064894	Eh
Final Single Point Energy	-1856.35629592
CPCM Dielectric	-0.02508328	Eh
Nuclear Repulsion	2478.89479503	Eh
Dispersion correction	-0.025646976	Eh

Report data

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