pyridate_CONF144_octanol

Title:	pyridate_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375799
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_CONF144_octanol
Cl	-6.363635	-1.361120	-0.051952
S	0.869913	-2.916647	0.264438
O	-1.372841	-1.984360	-0.358985
O	-0.505515	-0.984378	1.463216
N	-3.416722	0.988021	-0.655308
N	-4.615407	0.493073	-0.466614
C	4.818720	0.424911	1.501792
C	4.076269	1.739895	1.292211
C	3.933980	-0.709830	2.013011
C	4.960412	2.890769	0.819409
C	2.856332	-1.121855	1.015299
C	5.565543	2.691188	-0.566347
C	2.106811	-2.360712	1.473936
C	6.353082	3.902553	-1.043617
C	-0.420040	-1.786681	0.583582
C	-2.453246	-1.151507	-0.381676
C	-2.336697	0.223736	-0.639709
C	-1.052678	0.906065	-0.886699
C	-0.115166	0.391616	-1.780889
C	-0.788646	2.109519	-0.234614
C	-3.696153	-1.688576	-0.190265
C	1.069367	1.074948	-2.015711
C	0.397718	2.785162	-0.468485
C	1.328972	2.270502	-1.361117
C	-4.755113	-0.791649	-0.259831
H	5.635397	0.587054	2.212726
H	5.290525	0.104534	0.567776
H	3.594003	2.024837	2.233160
H	3.265412	1.601629	0.570793
H	3.467305	-0.419779	2.960127
H	4.564331	-1.576549	2.235405
H	5.764359	3.058759	1.544910
H	4.364563	3.809474	0.812961
H	2.150037	-0.303071	0.863181
H	3.317391	-1.322409	0.043771
H	6.220778	1.815968	-0.567970
H	4.765393	2.471257	-1.281395
H	2.782949	-3.211858	1.575143
H	1.620164	-2.223418	2.439977
H	6.787219	3.735357	-2.030718
H	7.173083	4.137550	-0.361794
H	5.719300	4.789352	-1.110925
H	-0.312651	-0.525038	-2.322285
H	-1.509893	2.513274	0.464475
H	-3.838385	-2.741615	0.011724
H	1.788189	0.672905	-2.717767
H	0.596075	3.715674	0.047580
H	2.253779	2.801925	-1.547031

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	1.718969
S2	C13	1.817104
S2	C15	1.744321
O3	C16	1.364344
O3	C15	1.354747
O4	C15	1.193630
N5	C17	1.323189
N5	N6	1.310506
N6	C25	1.308735
C7	C9	1.527006
C7	H26	1.094842
C7	C8	1.524579
C7	H27	1.094362
C8	H29	1.094098
C8	C10	1.526356
C8	H28	1.095060
C9	H31	1.094533
C9	H30	1.094963
C9	C11	1.525293
C10	C12	1.525233
C10	H32	1.095857
C10	H33	1.095033
C11	H34	1.091971
C11	H35	1.093921
C11	C13	1.518847
C12	H36	1.093319
C12	H37	1.095401
C12	C14	1.521647
C13	H39	1.090372
C13	H38	1.091721
C14	H42	1.092073
C14	H40	1.091237
C14	H41	1.092020
C16	C17	1.404086
C16	C21	1.367443
C17	C18	1.474884
C18	C19	1.393974
C18	C20	1.393998
C19	C22	1.387517
C19	H43	1.082758
C20	C23	1.385153
C20	H44	1.082562
C21	H45	1.081629
C21	C25	1.389501
C22	C24	1.387529
C22	H46	1.082232
C23	H47	1.082368
C23	C24	1.388849
C24	H48	1.082701

Solvation input


CPCM Dielectric	-0.02510635Eh
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	-1856.33280478	Eh
Nuclear Repulsion	2470.25381440	Eh
Electronic Energy	-4326.58661919	Eh
One Electron Energy	-7452.53864167	Eh
Two Electron Energy	3125.95202249	Eh
Potential Energy	-3706.93964195	Eh
Kinetic Energy	1850.60683716	Eh
Virial Ratio	2.00309410
Dispersion correction	-0.025925464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.33347	-76.80744	2.52603
y	25.87079	-27.46614	-1.59536
z	6.21362	-6.09974	0.11389
μ [Debye]			7.59949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33280478	Eh
Final Single Point Energy	-1856.35873025
CPCM Dielectric	-0.02510635	Eh
Nuclear Repulsion	2470.2538144	Eh
Dispersion correction	-0.025925464	Eh

Report data

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