pyridate_CONF47_octanol

Title:	pyridate_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375674
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_CONF47_octanol
Cl	-6.275458	-2.075359	-0.756372
S	0.685556	-1.546627	1.744155
O	-1.372253	-1.558698	0.303222
O	-1.297583	0.217981	1.682192
N	-3.601727	0.490881	-1.673955
N	-4.730558	-0.164915	-1.550992
C	3.968040	1.686679	0.770462
C	5.198779	1.310657	-0.050965
C	3.261399	0.494250	1.402977
C	6.344056	0.731880	0.772254
C	2.002035	0.886893	2.162865
C	7.575813	0.394042	-0.058185
C	1.334855	-0.277894	2.874270
C	8.714649	-0.166599	0.780444
C	-0.806878	-0.785764	1.261509
C	-2.498857	-1.092380	-0.309788
C	-2.487193	0.067679	-1.101096
C	-1.280585	0.887129	-1.320273
C	-0.065130	0.308623	-1.683576
C	-1.365436	2.271032	-1.177686
C	-3.662919	-1.795899	-0.176989
C	1.048580	1.107601	-1.899341
C	-0.248685	3.063875	-1.387204
C	0.960764	2.484625	-1.748538
C	-4.760056	-1.269298	-0.848997
H	3.258468	2.217071	0.127583
H	4.256340	2.398345	1.552081
H	5.557762	2.199725	-0.579264
H	4.908545	0.595150	-0.828775
H	3.938487	-0.023637	2.089187
H	3.010066	-0.226961	0.617919
H	6.013367	-0.171712	1.293904
H	6.621048	1.448192	1.554299
H	2.254521	1.624099	2.931855
H	1.290392	1.377642	1.492993
H	7.303221	-0.328703	-0.833731
H	7.918048	1.289800	-0.586134
H	2.052080	-0.813632	3.499304
H	0.524794	0.045800	3.527244
H	9.038555	0.548057	1.539940
H	9.584810	-0.408243	0.167838
H	8.415066	-1.080529	1.297821
H	0.014168	-0.760903	-1.831473
H	-2.304415	2.726732	-0.890379
H	-3.723266	-2.696013	0.419636
H	1.985852	0.651873	-2.191608
H	-0.323346	4.136885	-1.267364
H	1.831457	3.105614	-1.914992

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	1.718941
S2	C13	1.818910
S2	C15	1.743336
O3	C15	1.354766
O3	C16	1.364724
O4	C15	1.193847
N5	C17	1.322669
N5	N6	1.311277
N6	C25	1.308942
C7	H27	1.095680
C7	C8	1.526713
C7	H26	1.094578
C7	C9	1.523583
C8	H29	1.095981
C8	H28	1.094719
C8	C10	1.524576
C9	H30	1.094321
C9	H31	1.095276
C9	C11	1.522365
C10	H33	1.096094
C10	H32	1.094510
C10	C12	1.523479
C11	H34	1.094791
C11	H35	1.093617
C11	C13	1.519196
C12	C14	1.521369
C12	H36	1.094595
C12	H37	1.094640
C13	H39	1.089657
C13	H38	1.091831
C14	H41	1.091264
C14	H40	1.092008
C14	H42	1.092107
C16	C17	1.404294
C16	C21	1.366607
C17	C18	1.474937
C18	C20	1.393814
C18	C19	1.394270
C19	C22	1.387541
C19	H43	1.082611
C20	H44	1.082538
C20	C23	1.385507
C21	C25	1.390185
C21	H45	1.081577
C22	C24	1.388038
C22	H46	1.082399
C23	C24	1.388834
C23	H47	1.082260
C24	H48	1.082331

Solvation input


CPCM Dielectric	-0.02508809Eh
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	-1856.33386556	Eh
Nuclear Repulsion	2443.77197262	Eh
Electronic Energy	-4300.10583818	Eh
One Electron Energy	-7399.53467797	Eh
Two Electron Energy	3099.42883979	Eh
Potential Energy	-3706.94301947	Eh
Kinetic Energy	1850.60915391	Eh
Virial Ratio	2.00309342
Dispersion correction	-0.025218777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.41413	-83.83642	2.57771
y	19.46963	-20.21147	-0.74184
z	11.14665	-9.84539	1.30126
μ [Debye]			7.57789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33386556	Eh
Final Single Point Energy	-1856.35908433
CPCM Dielectric	-0.02508809	Eh
Nuclear Repulsion	2443.77197262	Eh
Dispersion correction	-0.025218777	Eh

Report data

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