pyridate_CONF172_octanol

Title:	pyridate_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375785
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_CONF172_octanol
Cl	-6.275692	-0.662561	0.604020
S	0.840213	-2.836582	0.567307
O	-1.476400	-2.075153	-0.051299
O	-0.275442	-0.459228	0.954014
N	-3.353926	0.678038	-1.455015
N	-4.525045	0.506655	-0.889880
C	3.808014	0.904904	1.307532
C	5.030465	1.757611	1.623071
C	4.138336	-0.287504	0.417081
C	4.715572	2.976407	2.480755
C	2.920175	-1.095474	-0.022280
C	5.939393	3.837047	2.769107
C	2.284142	-1.878145	1.116247
C	5.627365	5.051721	3.629906
C	-0.361464	-1.573835	0.535230
C	-2.497465	-1.210771	-0.320417
C	-2.344345	-0.142202	-1.218523
C	-1.078258	0.143452	-1.919588
C	-0.396816	-0.857042	-2.610428
C	-0.559261	1.436388	-1.894166
C	-3.712318	-1.411221	0.273070
C	0.790297	-0.564284	-3.265934
C	0.632040	1.721586	-2.542470
C	1.309813	0.721881	-3.228629
C	-4.704366	-0.501491	-0.074674
H	3.051808	1.522527	0.810067
H	3.354184	0.565850	2.244341
H	5.491240	2.086356	0.684731
H	5.782805	1.141949	2.128570
H	4.854961	-0.943898	0.922497
H	4.645365	0.074272	-0.482470
H	4.267879	2.651690	3.426686
H	3.954606	3.585846	1.980524
H	2.184359	-0.422155	-0.469960
H	3.213141	-1.798384	-0.805623
H	6.703831	3.227544	3.261335
H	6.379846	4.165564	1.822341
H	2.976493	-2.625314	1.509452
H	1.982012	-1.251357	1.954916
H	6.519328	5.653477	3.812060
H	5.226195	4.759232	4.602491
H	4.888385	5.699101	3.152944
H	-0.798273	-1.861311	-2.662508
H	-1.079586	2.216577	-1.352873
H	-3.882318	-2.218317	0.972832
H	1.308532	-1.345556	-3.806872
H	1.032698	2.726472	-2.509399
H	2.240235	0.946178	-3.734419

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	1.719196
S2	C15	1.743441
S2	C13	1.817929
O3	C16	1.364608
O3	C15	1.355883
O4	C15	1.193787
N5	N6	1.311590
N5	C17	1.322110
N6	C25	1.308845
C7	C8	1.523503
C7	H27	1.094774
C7	C9	1.524419
C7	H26	1.095800
C8	H28	1.095842
C8	C10	1.523234
C8	H29	1.095712
C9	H30	1.095377
C9	H31	1.094145
C9	C11	1.526358
C10	H33	1.095772
C10	C12	1.523675
C10	H32	1.095744
C11	H35	1.092492
C11	C13	1.520972
C11	H34	1.093253
C12	H37	1.094663
C12	C14	1.521108
C12	H36	1.094599
C13	H38	1.091889
C13	H39	1.089730
C14	H42	1.092101
C14	H40	1.091278
C14	H41	1.091975
C16	C21	1.366849
C16	C17	1.404236
C17	C18	1.475150
C18	C20	1.393445
C18	C19	1.393776
C19	C22	1.387311
C19	H43	1.082791
C20	C23	1.385942
C20	H44	1.082789
C21	C25	1.390214
C21	H45	1.081652
C22	H46	1.082390
C22	C24	1.387627
C23	H47	1.082320
C23	C24	1.389101
C24	H48	1.082505

Solvation input


CPCM Dielectric	-0.02520691Eh
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	-1856.33419765	Eh
Nuclear Repulsion	2428.86464364	Eh
Electronic Energy	-4285.19884129	Eh
One Electron Energy	-7369.93044458	Eh
Two Electron Energy	3084.73160329	Eh
Potential Energy	-3706.93814629	Eh
Kinetic Energy	1850.60394864	Eh
Virial Ratio	2.00309642
Dispersion correction	-0.024244642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.05105	-75.59584	2.45522
y	27.79288	-29.44984	-1.65696
z	15.37227	-14.90911	0.46316
μ [Debye]			7.62037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33419765	Eh
Final Single Point Energy	-1856.35844229
CPCM Dielectric	-0.02520691	Eh
Nuclear Repulsion	2428.86464364	Eh
Dispersion correction	-0.024244642	Eh

Report data

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