pyridate_CONF56_octanol

Title:	pyridate_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375658
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_CONF56_octanol
Cl	-6.142625	-1.748924	-1.294064
S	0.587436	-2.228837	1.867518
O	-1.649096	-1.488282	0.985730
O	-0.168130	-1.904860	-0.656107
N	-3.211053	0.694012	-1.437433
N	-4.351177	0.078376	-1.641560
C	4.671885	0.166382	-0.561827
C	4.924650	1.217140	0.513060
C	4.128840	-1.158497	-0.033782
C	5.537396	2.494077	-0.049114
C	2.759455	-1.025882	0.623911
C	5.842479	3.558262	1.001259
C	2.189251	-2.376351	1.021442
C	4.608321	4.140280	1.676006
C	-0.435056	-1.851934	0.506245
C	-2.553783	-0.973586	0.103035
C	-2.314591	0.227356	-0.584968
C	-1.074880	1.013097	-0.431460
C	-0.580934	1.348066	0.828445
C	-0.392451	1.437105	-1.570459
C	-3.738838	-1.626224	-0.089717
C	0.580858	2.098052	0.943145
C	0.773357	2.176705	-1.450344
C	1.261841	2.509818	-0.193705
C	-4.614457	-1.023341	-0.985951
H	5.607180	-0.026689	-1.096805
H	3.976020	0.568284	-1.306805
H	5.592076	0.801226	1.276954
H	3.987903	1.453493	1.025190
H	4.839709	-1.589474	0.679248
H	4.059950	-1.868358	-0.863747
H	4.867260	2.916039	-0.807278
H	6.463216	2.240257	-0.575629
H	2.823775	-0.396076	1.513533
H	2.077976	-0.523315	-0.067100
H	6.509417	3.136832	1.760366
H	6.401918	4.370639	0.528859
H	2.080186	-3.051908	0.172608
H	2.832718	-2.875808	1.748748
H	3.931327	4.587394	0.944306
H	4.880998	4.923716	2.385246
H	4.045099	3.388586	2.231323
H	-1.111715	1.051522	1.724307
H	-0.766390	1.174726	-2.551803
H	-3.971245	-2.553424	0.416746
H	0.953043	2.362370	1.924649
H	1.302308	2.493301	-2.339977
H	2.170582	3.091359	-0.101600

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	1.719506
S2	C15	1.743734
S2	C13	1.817530
O3	C16	1.364742
O3	C15	1.355006
O4	C15	1.193781
N5	C17	1.322161
N5	N6	1.311701
N6	C25	1.308786
C7	C8	1.524259
C7	C9	1.526117
C7	H26	1.094648
C7	H27	1.095785
C8	C10	1.523832
C8	H29	1.093451
C8	H28	1.096347
C9	C11	1.524914
C9	H31	1.094299
C9	H30	1.095211
C10	C12	1.526057
C10	H33	1.094891
C10	H32	1.096333
C11	H34	1.091888
C11	C13	1.518858
C11	H35	1.092924
C12	C14	1.522227
C12	H36	1.094830
C12	H37	1.093659
C13	H39	1.092008
C13	H38	1.090317
C14	H41	1.091396
C14	H42	1.091164
C14	H40	1.092528
C16	C17	1.404572
C16	C21	1.366545
C17	C18	1.475750
C18	C19	1.394112
C18	C20	1.393847
C19	C22	1.387586
C19	H43	1.082698
C20	C23	1.385837
C20	H44	1.082455
C21	C25	1.390472
C21	H45	1.081766
C22	C24	1.387702
C22	H46	1.082467
C23	H47	1.082344
C23	C24	1.388785
C24	H48	1.082813

Solvation input


CPCM Dielectric	-0.02499987Eh
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	-1856.33261071	Eh
Nuclear Repulsion	2490.35697763	Eh
Electronic Energy	-4346.68958835	Eh
One Electron Energy	-7492.64108923	Eh
Two Electron Energy	3145.95150089	Eh
Potential Energy	-3706.93982810	Eh
Kinetic Energy	1850.60721739	Eh
Virial Ratio	2.00309379
Dispersion correction	-0.027440171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.20147	-74.95004	2.25143
y	26.59804	-27.45429	-0.85625
z	9.75764	-7.99056	1.76708
μ [Debye]			7.59342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33261071	Eh
Final Single Point Energy	-1856.36005088
CPCM Dielectric	-0.02499987	Eh
Nuclear Repulsion	2490.35697763	Eh
Dispersion correction	-0.027440171	Eh

Report data

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