pyridate_CONF8_octanol

Title:	pyridate_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375634
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_CONF8_octanol
Cl	-6.127292	-0.640182	0.586769
S	0.845449	-3.227798	0.042319
O	-1.396192	-2.142744	-0.315005
O	-0.215218	-1.158286	1.325768
N	-2.978821	1.082772	-0.714705
N	-4.198513	0.824565	-0.307802
C	4.731461	0.328717	0.810179
C	3.914950	1.502311	1.339673
C	4.181549	-1.034603	1.226291
C	4.385373	2.850911	0.812734
C	2.930798	-1.426984	0.445560
C	3.614937	4.025647	1.401032
C	2.279740	-2.676697	1.012936
C	4.057188	5.368403	0.840816
C	-0.307848	-1.994678	0.478818
C	-2.334320	-1.151881	-0.296391
C	-2.042728	0.148863	-0.739499
C	-0.712183	0.566358	-1.221856
C	-0.003998	-0.192578	-2.152508
C	-0.164173	1.760020	-0.753763
C	-3.599893	-1.441945	0.129309
C	1.235419	0.238102	-2.603606
C	1.075270	2.184462	-1.205961
C	1.779981	1.422592	-2.129066
C	-4.502978	-0.386039	0.085066
H	5.761263	0.427531	1.166377
H	4.785428	0.378123	-0.283431
H	3.962517	1.501329	2.434305
H	2.858087	1.373734	1.084859
H	3.962231	-1.023247	2.299648
H	4.946453	-1.802596	1.080113
H	4.291767	2.865518	-0.279268
H	5.453228	2.976524	1.024795
H	2.212984	-0.604903	0.453901
H	3.195692	-1.598249	-0.600925
H	2.544718	3.888158	1.215210
H	3.732826	4.026431	2.489174
H	2.964302	-3.527131	0.982900
H	1.973692	-2.549094	2.051768
H	5.117275	5.549884	1.029982
H	3.499515	6.192762	1.288375
H	3.904373	5.419015	-0.239408
H	-0.424972	-1.104092	-2.556683
H	-0.704637	2.354019	-0.028070
H	-3.873808	-2.426878	0.482335
H	1.773330	-0.354445	-3.332072
H	1.492755	3.111768	-0.834920
H	2.748792	1.753962	-2.480532

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	1.718921
S2	C13	1.817416
S2	C15	1.743907
O3	C16	1.364639
O3	C15	1.355202
O4	C15	1.193925
N5	C17	1.322524
N5	N6	1.311446
N6	C25	1.308666
C7	C8	1.524591
C7	H27	1.096055
C7	H26	1.094136
C7	C9	1.527807
C8	C10	1.522394
C8	H28	1.095665
C8	H29	1.094724
C9	H31	1.093736
C9	H30	1.095593
C9	C11	1.525740
C10	H33	1.095930
C10	H32	1.096104
C10	C12	1.523047
C11	C13	1.519070
C11	H35	1.092992
C11	H34	1.091395
C12	H37	1.094510
C12	H36	1.094898
C12	C14	1.520665
C13	H38	1.092138
C13	H39	1.090468
C14	H42	1.092153
C14	H40	1.092018
C14	H41	1.091273
C16	C21	1.366394
C16	C17	1.404744
C17	C18	1.475575
C18	C19	1.394139
C18	C20	1.394365
C19	C22	1.387490
C19	H43	1.082328
C20	H44	1.082389
C20	C23	1.385948
C21	C25	1.390129
C21	H45	1.081550
C22	H46	1.082184
C22	C24	1.387355
C23	H47	1.082526
C23	C24	1.388952
C24	H48	1.082557

Solvation input


CPCM Dielectric	-0.02486792Eh
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	-1856.33338191	Eh
Nuclear Repulsion	2504.51320886	Eh
Electronic Energy	-4360.84659077	Eh
One Electron Energy	-7521.12721277	Eh
Two Electron Energy	3160.28062200	Eh
Potential Energy	-3706.94396235	Eh
Kinetic Energy	1850.61058044	Eh
Virial Ratio	2.00309239
Dispersion correction	-0.027358158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.39822	-68.10638	2.29183
y	26.29930	-28.15709	-1.85779
z	7.02621	-7.07475	-0.04854
μ [Debye]			7.49992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33338191	Eh
Final Single Point Energy	-1856.36074007
CPCM Dielectric	-0.02486792	Eh
Nuclear Repulsion	2504.51320886	Eh
Dispersion correction	-0.027358158	Eh

Report data

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