pyridate_CONF52_octanol

Title:	pyridate_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375666
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_CONF52_octanol
Cl	-5.643641	-0.154373	1.066754
S	1.062302	-3.059010	0.423506
O	-1.058608	-1.871080	-0.141829
O	0.222564	-0.669243	1.261573
N	-2.748580	1.206632	-1.015884
N	-3.892393	1.057059	-0.395421
C	3.665085	0.198393	1.079721
C	3.850735	1.531471	0.363756
C	3.739598	-0.987565	0.125482
C	3.582773	2.755007	1.235857
C	3.737869	-2.346966	0.811150
C	2.109506	2.965407	1.567993
C	2.457006	-2.715423	1.544618
C	1.864962	4.204737	2.414682
C	0.049552	-1.651321	0.605693
C	-1.998757	-0.881987	-0.209730
C	-1.797796	0.286176	-0.961631
C	-0.559115	0.586557	-1.703110
C	-0.065293	1.891314	-1.691816
C	0.106496	-0.386872	-2.448128
C	-3.186465	-1.058191	0.443386
C	1.081317	2.212511	-2.399476
C	1.253649	-0.059315	-3.156169
C	1.746673	1.237092	-3.130058
C	-4.111066	-0.030943	0.298598
H	2.708690	0.189257	1.605588
H	4.435710	0.095759	1.852128
H	3.193904	1.569715	-0.512418
H	4.872079	1.580328	-0.026856
H	4.655717	-0.911217	-0.468184
H	2.915824	-0.932107	-0.595461
H	3.954291	3.647415	0.721639
H	4.162441	2.680864	2.163332
H	3.966757	-3.129470	0.083047
H	4.544825	-2.380451	1.550321
H	1.543669	3.046278	0.634533
H	1.707604	2.090474	2.086185
H	2.595785	-3.642710	2.101498
H	2.146681	-1.958635	2.264603
H	2.380519	4.140508	3.375315
H	0.802898	4.343973	2.623159
H	2.220357	5.107151	1.912475
H	-0.574529	2.655325	-1.119300
H	-0.279324	-1.395324	-2.514480
H	-3.385964	-1.939814	1.037447
H	1.458835	3.226492	-2.375865
H	1.757625	-0.821535	-3.735796
H	2.644928	1.488231	-3.679161

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	1.718745
S2	C15	1.743687
S2	C13	1.822126
O3	C16	1.366307
O3	C15	1.354659
O4	C15	1.193561
N5	C17	1.324452
N5	N6	1.309830
N6	C25	1.308904
C7	C8	1.524522
C7	C9	1.524015
C7	H26	1.091472
C7	H27	1.095906
C8	C10	1.526239
C8	H29	1.094581
C8	H28	1.095705
C9	H30	1.094323
C9	H31	1.096101
C9	C11	1.522536
C10	H33	1.096231
C10	C12	1.524827
C10	H32	1.094915
C11	C13	1.521297
C11	H34	1.093086
C11	H35	1.094839
C12	C14	1.520731
C12	H36	1.094559
C12	H37	1.093415
C13	H39	1.089683
C13	H38	1.090521
C14	H42	1.092185
C14	H40	1.092126
C14	H41	1.091251
C16	C17	1.403690
C16	C21	1.366843
C17	C18	1.474568
C18	C19	1.395127
C18	C20	1.394867
C19	H43	1.082039
C19	C22	1.385159
C20	H44	1.081774
C20	C23	1.387291
C21	H45	1.081650
C21	C25	1.389636
C22	H46	1.082236
C22	C24	1.388485
C23	H47	1.082099
C23	C24	1.387237
C24	H48	1.082334

Solvation input


CPCM Dielectric	-0.02408218Eh
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	-1856.33115375	Eh
Nuclear Repulsion	2553.41378718	Eh
Electronic Energy	-4409.74494093	Eh
One Electron Energy	-7619.36412925	Eh
Two Electron Energy	3209.61918833	Eh
Potential Energy	-3706.93899968	Eh
Kinetic Energy	1850.60784593	Eh
Virial Ratio	2.00309266
Dispersion correction	-0.027640819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	58.93597	-56.75850	2.17747
y	17.88829	-19.96904	-2.08075
z	7.20510	-6.91657	0.28853
μ [Debye]			7.69041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33115375	Eh
Final Single Point Energy	-1856.35879457
CPCM Dielectric	-0.02408218	Eh
Nuclear Repulsion	2553.41378718	Eh
Dispersion correction	-0.027640819	Eh

Report data

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