pyridate_CONF300_octanol

Title:	pyridate_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375727
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_CONF300_octanol
Cl	-6.008309	-1.119467	-1.827023
S	0.807607	-3.155588	0.211382
O	-1.476324	-2.085763	0.156664
O	0.002260	-1.047308	-1.182157
N	-3.336040	1.009544	-0.124377
N	-4.420851	0.601016	-0.737382
C	4.677332	0.339187	1.057943
C	5.522732	1.467373	0.472189
C	4.060171	-0.587633	0.012693
C	4.685185	2.589441	-0.131246
C	2.900764	-1.387328	0.593308
C	5.512803	3.704496	-0.756003
C	2.398380	-2.471278	-0.346257
C	4.654619	4.834297	-1.304109
C	-0.254240	-1.909148	-0.397600
C	-2.455833	-1.184011	-0.148209
C	-2.361239	0.174456	0.195249
C	-1.198130	0.764197	0.885531
C	-0.690731	0.210918	2.058984
C	-0.605523	1.907572	0.352980
C	-3.581893	-1.631247	-0.782661
C	0.395531	0.800023	2.691066
C	0.487019	2.484253	0.980041
C	0.989300	1.932542	2.151782
C	-4.547267	-0.665960	-1.043125
H	3.880916	0.778861	1.669697
H	5.281021	-0.261236	1.744570
H	6.206920	1.063628	-0.282860
H	6.157321	1.887767	1.258806
H	4.831632	-1.256868	-0.381606
H	3.690375	-0.012211	-0.840620
H	4.047808	3.012753	0.653667
H	4.002638	2.186459	-0.887039
H	3.192467	-1.846797	1.541270
H	2.091859	-0.690905	0.827322
H	6.209110	4.103206	-0.011388
H	6.131513	3.292797	-1.559519
H	2.282840	-2.118750	-1.371264
H	3.081411	-3.322097	-0.376256
H	5.262931	5.623225	-1.749547
H	4.050064	5.291776	-0.517960
H	3.969677	4.475320	-2.075243
H	-1.152785	-0.663308	2.500157
H	-0.989698	2.338385	-0.562723
H	-3.703346	-2.667986	-1.067890
H	0.777903	0.370588	3.608060
H	0.947591	3.365536	0.552182
H	1.839905	2.386244	2.644457

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	1.718956
S2	C15	1.746995
S2	C13	1.819286
O3	C16	1.365848
O3	C15	1.353474
O4	C15	1.193352
N5	N6	1.311291
N5	C17	1.322789
N6	C25	1.309461
C7	C8	1.526634
C7	C9	1.527230
C7	H26	1.096282
C7	H27	1.093803
C8	C10	1.524682
C8	H29	1.094624
C8	H28	1.096003
C9	C11	1.523434
C9	H31	1.093619
C9	H30	1.094760
C10	C12	1.522702
C10	H32	1.096144
C10	H33	1.095211
C11	H34	1.093085
C11	C13	1.519908
C11	H35	1.092746
C12	H36	1.094653
C12	C14	1.520970
C12	H37	1.094503
C13	H38	1.090076
C13	H39	1.091478
C14	H40	1.091268
C14	H42	1.092089
C14	H41	1.092156
C16	C17	1.404402
C16	C21	1.367684
C17	C18	1.475502
C18	C19	1.393041
C18	C20	1.393592
C19	C22	1.387998
C19	H43	1.082774
C20	H44	1.082452
C20	C23	1.385429
C21	H45	1.082097
C21	C25	1.389808
C22	H46	1.082359
C22	C24	1.387800
C23	C24	1.389118
C23	H47	1.082520
C24	H48	1.082637

Solvation input


CPCM Dielectric	-0.02505842Eh
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	-1856.33150553	Eh
Nuclear Repulsion	2469.42045387	Eh
Electronic Energy	-4325.75195941	Eh
One Electron Energy	-7450.92761492	Eh
Two Electron Energy	3125.17565551	Eh
Potential Energy	-3706.93746098	Eh
Kinetic Energy	1850.60595545	Eh
Virial Ratio	2.00309388
Dispersion correction	-0.025731713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.57733	-73.25014	2.32719
y	27.43137	-29.11315	-1.68179
z	7.54914	-6.84478	0.70436
μ [Debye]			7.51458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33150553	Eh
Final Single Point Energy	-1856.35723725
CPCM Dielectric	-0.02505842	Eh
Nuclear Repulsion	2469.42045387	Eh
Dispersion correction	-0.025731713	Eh

Report data

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