pyridate_CONF672_octanol

Title:	pyridate_CONF672_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375648
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_CONF672_octanol
Cl	-5.154696	0.857813	1.478507
S	1.533957	-1.992576	-0.199455
O	-0.883419	-1.352746	-0.039177
O	0.400989	0.352175	-0.751819
N	-3.532388	0.235742	-1.921478
N	-4.341109	0.613568	-0.960657
C	3.967737	1.160332	2.390271
C	3.237501	2.208467	3.221486
C	3.094336	0.574516	1.287280
C	4.103649	2.906138	4.265892
C	3.812569	-0.506919	0.493845
C	4.652047	1.985772	5.350564
C	3.032149	-1.077878	-0.677728
C	5.412686	2.742719	6.428487
C	0.297063	-0.778959	-0.385093
C	-2.034071	-0.684583	-0.341516
C	-2.408693	-0.412988	-1.667915
C	-1.580025	-0.781972	-2.830899
C	-1.039527	-2.059991	-2.961837
C	-1.333849	0.170786	-3.818157
C	-2.864865	-0.301888	0.674239
C	-0.249251	-2.371436	-4.058703
C	-0.540281	-0.143962	-4.909304
C	0.008728	-1.414092	-5.029266
C	-4.031344	0.344721	0.282347
H	4.322436	0.349772	3.034630
H	4.862830	1.608755	1.944809
H	2.378911	1.742477	3.717625
H	2.820966	2.965410	2.549043
H	2.775178	1.374729	0.612537
H	2.183004	0.163420	1.734611
H	3.510846	3.695070	4.740582
H	4.936032	3.416003	3.767422
H	4.739046	-0.098740	0.077462
H	4.112511	-1.320120	1.160795
H	3.824341	1.432958	5.806918
H	5.310604	1.233592	4.907707
H	2.749640	-0.311264	-1.399845
H	3.635857	-1.811808	-1.213406
H	6.263078	3.284443	6.009056
H	5.800564	2.069474	7.194744
H	4.773472	3.473934	6.927538
H	-1.250499	-2.826239	-2.227006
H	-1.749142	1.165819	-3.723745
H	-2.622693	-0.485915	1.712179
H	0.162445	-3.367661	-4.153941
H	-0.345182	0.606191	-5.664624
H	0.633026	-1.657432	-5.879289

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	1.719297
S2	C15	1.742766
S2	C13	1.819340
O3	C15	1.357360
O3	C16	1.364496
O4	C15	1.193630
N5	C17	1.322057
N5	N6	1.311472
N6	C25	1.308928
C7	C9	1.524007
C7	H26	1.094540
C7	C8	1.524057
C7	H27	1.095770
C8	H28	1.095663
C8	C10	1.525694
C8	H29	1.094826
C9	H30	1.094295
C9	C11	1.521479
C9	H31	1.095277
C10	H32	1.095062
C10	H33	1.096037
C10	C12	1.524574
C11	H34	1.094689
C11	C13	1.519089
C11	H35	1.093656
C12	H36	1.094970
C12	C14	1.521006
C12	H37	1.093432
C13	H39	1.090902
C13	H38	1.090395
C14	H40	1.092041
C14	H41	1.091264
C14	H42	1.091935
C16	C17	1.404792
C16	C21	1.366906
C17	C18	1.474914
C18	C19	1.393777
C18	C20	1.393926
C19	H43	1.082415
C19	C22	1.387317
C20	C23	1.385431
C20	H44	1.082346
C21	C25	1.390092
C21	H45	1.081588
C22	C24	1.387463
C22	H46	1.082141
C23	H47	1.082267
C23	C24	1.388896
C24	H48	1.082359

Solvation input


CPCM Dielectric	-0.02525269Eh
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	-1856.33311841	Eh
Nuclear Repulsion	2400.78815726	Eh
Electronic Energy	-4257.12127567	Eh
One Electron Energy	-7313.85661502	Eh
Two Electron Energy	3056.73533936	Eh
Potential Energy	-3706.94284483	Eh
Kinetic Energy	1850.60972642	Eh
Virial Ratio	2.00309271
Dispersion correction	-0.022677866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	66.73845	-64.02543	2.71301
y	14.67452	-15.99645	-1.32193
z	27.81106	-27.22067	0.59040
μ [Debye]			7.81640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33311841	Eh
Final Single Point Energy	-1856.35579628
CPCM Dielectric	-0.02525269	Eh
Nuclear Repulsion	2400.78815726	Eh
Dispersion correction	-0.022677866	Eh

Report data

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