pyridate_CONF276_octanol

Title:	pyridate_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375737
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_CONF276_octanol
Cl	-6.324193	-1.485334	-0.160058
S	0.952812	-2.785813	0.210878
O	-1.307983	-1.895061	-0.402765
O	-0.489305	-0.940733	1.466715
N	-3.464290	1.007226	-0.580966
N	-4.645153	0.456057	-0.440303
C	4.913175	0.492976	1.562986
C	4.222786	1.802256	1.200046
C	3.962429	-0.590790	2.065107
C	5.184155	2.926626	0.823004
C	2.914143	-0.993788	1.032390
C	6.067154	2.648019	-0.391983
C	2.161500	-2.243907	1.454237
C	5.290210	2.381695	-1.673102
C	-0.370641	-1.705079	0.557780
C	-2.419781	-1.104588	-0.400600
C	-2.355038	0.285748	-0.585753
C	-1.095156	1.027131	-0.780479
C	-0.874970	2.197245	-0.056113
C	-0.136633	0.597424	-1.696520
C	-3.642965	-1.699332	-0.259236
C	0.290933	2.922965	-0.239433
C	1.025773	1.331787	-1.881966
C	1.243259	2.493021	-1.153925
C	-4.735807	-0.842375	-0.302418
H	5.667126	0.686880	2.332962
H	5.459224	0.104593	0.697192
H	3.617354	2.132420	2.051025
H	3.513877	1.636644	0.384139
H	3.464249	-0.253638	2.979803
H	4.549606	-1.471467	2.344114
H	5.824780	3.151267	1.682120
H	4.604216	3.836521	0.635499
H	2.207752	-0.176109	0.872985
H	3.400657	-1.179143	0.070076
H	6.724004	3.508800	-0.545917
H	6.731823	1.803928	-0.187459
H	2.841418	-3.092174	1.556245
H	1.653948	-2.125525	2.412274
H	4.619365	3.211024	-1.909964
H	4.684747	1.475916	-1.607048
H	5.962625	2.256100	-2.523429
H	-1.613162	2.534731	0.660112
H	-0.301791	-0.290973	-2.292907
H	-3.745147	-2.766864	-0.116620
H	0.455456	3.826837	0.332674
H	1.759459	0.997518	-2.603957
H	2.150521	3.065120	-1.300996

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	1.719486
S2	C13	1.816736
S2	C15	1.743518
O3	C16	1.364165
O3	C15	1.355489
O4	C15	1.193511
N5	N6	1.310729
N5	C17	1.323251
N6	C25	1.308876
C7	H26	1.094945
C7	C9	1.526628
C7	H27	1.094811
C7	C8	1.524000
C8	H29	1.093473
C8	H28	1.095318
C8	C10	1.526630
C9	H31	1.094629
C9	H30	1.094771
C9	C11	1.525718
C10	H33	1.095170
C10	H32	1.094963
C10	C12	1.527581
C11	C13	1.518955
C11	H35	1.094121
C11	H34	1.092244
C12	H37	1.093666
C12	H36	1.093660
C12	C14	1.521787
C13	H38	1.091902
C13	H39	1.090623
C14	H42	1.091317
C14	H40	1.092668
C14	H41	1.091505
C16	C17	1.404104
C16	C21	1.367437
C17	C18	1.474744
C18	C19	1.393684
C18	C20	1.393752
C19	C22	1.385498
C19	H43	1.082498
C20	C23	1.387396
C20	H44	1.082684
C21	C25	1.389440
C21	H45	1.081853
C22	H46	1.082293
C22	C24	1.388550
C23	C24	1.387735
C23	H47	1.082267
C24	H48	1.082613

Solvation input


CPCM Dielectric	-0.02503665Eh
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	-1856.33178317	Eh
Nuclear Repulsion	2484.35817046	Eh
Electronic Energy	-4340.68995363	Eh
One Electron Energy	-7480.72608042	Eh
Two Electron Energy	3140.03612679	Eh
Potential Energy	-3706.93626128	Eh
Kinetic Energy	1850.60447811	Eh
Virial Ratio	2.00309483
Dispersion correction	-0.026805708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.09702	-75.46664	2.63038
y	23.52735	-25.01009	-1.48273
z	5.71926	-5.62907	0.09020
μ [Debye]			7.67839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33178317	Eh
Final Single Point Energy	-1856.35858888
CPCM Dielectric	-0.02503665	Eh
Nuclear Repulsion	2484.35817046	Eh
Dispersion correction	-0.026805708	Eh

Report data

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