pyridate_CONF529_octanol

Title:	pyridate_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375664
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_CONF529_octanol
Cl	-5.891360	0.299976	1.082263
S	1.152699	1.320868	-1.210577
O	-1.302496	0.876573	-0.932925
O	-0.028620	-0.693862	0.055991
N	-3.768219	-1.735665	-1.351457
N	-4.727939	-1.312460	-0.564168
C	3.809301	2.295484	2.537185
C	5.013918	1.503006	3.031461
C	3.446129	2.047273	1.076768
C	5.405469	1.853690	4.460743
C	3.008443	0.618638	0.785064
C	6.602069	1.061458	4.971725
C	2.612287	0.386106	-0.661838
C	6.976657	1.415719	6.402106
C	-0.120962	0.311982	-0.579764
C	-2.440694	0.138193	-0.790672
C	-2.644573	-1.055267	-1.502629
C	-1.636837	-1.632978	-2.412138
C	-1.001912	-0.856268	-3.379431
C	-1.313940	-2.984265	-2.299067
C	-3.429792	0.597657	0.033844
C	-0.045655	-1.422224	-4.209798
C	-0.355594	-3.543972	-3.128529
C	0.284559	-2.763718	-4.082374
C	-4.574061	-0.189741	0.091429
H	4.010553	3.363403	2.668903
H	2.941726	2.073095	3.168458
H	5.865168	1.685243	2.365348
H	4.807986	0.429564	2.972530
H	4.301101	2.299808	0.440015
H	2.643762	2.736072	0.795671
H	4.549388	1.682626	5.123211
H	5.626634	2.924994	4.525461
H	3.826992	-0.076002	0.994193
H	2.189421	0.330788	1.449886
H	6.383693	-0.009094	4.905540
H	7.460656	1.235426	4.315376
H	3.405387	0.713335	-1.337781
H	2.434141	-0.668005	-0.873658
H	6.150034	1.222566	7.089140
H	7.238459	2.471837	6.495044
H	7.832930	0.835420	6.749904
H	-1.263979	0.185949	-3.509539
H	-1.799892	-3.594861	-1.549182
H	-3.321267	1.509861	0.605207
H	0.438667	-0.811086	-4.959913
H	-0.104055	-4.591595	-3.026209
H	1.036269	-3.201730	-4.726252

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	1.719550
S2	C15	1.742983
S2	C13	1.818046
O3	C16	1.364161
O3	C15	1.356285
O4	C15	1.193496
N5	C17	1.322261
N5	N6	1.311483
N6	C25	1.309192
C7	C8	1.524281
C7	H26	1.094670
C7	C9	1.525228
C7	H27	1.095741
C8	C10	1.522872
C8	H28	1.096149
C8	H29	1.094604
C9	H31	1.094190
C9	H30	1.095539
C9	C11	1.522386
C10	H33	1.095808
C10	H32	1.095902
C10	C12	1.523347
C11	C13	1.518070
C11	H34	1.093747
C11	H35	1.093455
C12	H37	1.094637
C12	C14	1.520463
C12	H36	1.094600
C13	H39	1.089841
C13	H38	1.092239
C14	H42	1.091290
C14	H40	1.092076
C14	H41	1.092045
C16	C21	1.367205
C16	C17	1.404563
C17	C18	1.475293
C18	C20	1.393924
C18	C19	1.393580
C19	C22	1.387171
C19	H43	1.082508
C20	H44	1.082268
C20	C23	1.385535
C21	H45	1.081827
C21	C25	1.390203
C22	H46	1.082003
C22	C24	1.387402
C23	H47	1.082245
C23	C24	1.388673
C24	H48	1.082359

Solvation input


CPCM Dielectric	-0.02516142Eh
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	-1856.33338851	Eh
Nuclear Repulsion	2365.35309894	Eh
Electronic Energy	-4221.68648745	Eh
One Electron Energy	-7242.82025210	Eh
Two Electron Energy	3021.13376465	Eh
Potential Energy	-3706.94796066	Eh
Kinetic Energy	1850.61457215	Eh
Virial Ratio	2.00309023
Dispersion correction	-0.022235787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.70059	-77.00317	2.69741
y	11.53637	-10.09287	1.44350
z	31.21435	-31.45996	-0.24562
μ [Debye]			7.80132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33338851	Eh
Final Single Point Energy	-1856.3556243
CPCM Dielectric	-0.02516142	Eh
Nuclear Repulsion	2365.35309894	Eh
Dispersion correction	-0.022235787	Eh

Report data

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