pyridate_CONF277_octanol

Title:	pyridate_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375736
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_CONF277_octanol
Cl	-3.687095	1.669741	2.203879
S	1.948632	-2.280236	-0.179558
O	-0.369944	-1.309856	-0.140891
O	1.177443	0.177025	-0.821024
N	-2.703400	1.131529	-1.447474
N	-3.261690	1.565319	-0.343234
C	3.985211	0.066072	3.233596
C	2.908070	1.151836	3.193978
C	3.853877	-1.015558	2.162058
C	1.480927	0.620787	3.276944
C	3.902138	-0.469522	0.741430
C	0.414850	1.710382	3.361923
C	3.577385	-1.482970	-0.346032
C	0.352935	2.617047	2.140664
C	0.892155	-0.920528	-0.446273
C	-1.351681	-0.362035	-0.214384
C	-1.777096	0.186597	-1.433410
C	-1.215970	-0.209070	-2.737736
C	-0.854622	0.780102	-3.650405
C	-1.048608	-1.550499	-3.077865
C	-1.938273	0.059402	0.945994
C	-0.319017	0.432428	-4.879978
C	-0.518918	-1.893232	-4.312996
C	-0.146999	-0.904691	-5.213025
C	-2.908172	1.044125	0.804165
H	3.966313	-0.417556	4.215119
H	4.967610	0.541766	3.151133
H	3.028129	1.757041	2.291505
H	3.080631	1.837471	4.030210
H	2.921266	-1.563449	2.319024
H	4.654172	-1.749934	2.293971
H	1.393631	-0.030339	4.153405
H	1.264654	-0.013540	2.410368
H	3.239991	0.389575	0.637278
H	4.908152	-0.095056	0.527751
H	-0.561145	1.236648	3.503571
H	0.583577	2.317353	4.257284
H	3.647645	-1.041197	-1.340028
H	4.272381	-2.325113	-0.320748
H	1.256577	3.218210	2.029618
H	-0.486403	3.311372	2.206534
H	0.230877	2.042484	1.219956
H	-0.978927	1.823874	-3.391974
H	-1.352170	-2.334641	-2.396190
H	-1.644776	-0.332408	1.910317
H	-0.031505	1.208314	-5.577407
H	-0.400190	-2.937230	-4.571959
H	0.273170	-1.174871	-6.173200

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	1.719685
S2	C13	1.821039
S2	C15	1.742437
O3	C16	1.366592
O3	C15	1.355628
O4	C15	1.194341
N5	N6	1.311186
N5	C17	1.323304
N6	C25	1.308871
C7	H27	1.094620
C7	C8	1.529930
C7	H26	1.094368
C7	C9	1.528190
C8	H29	1.095060
C8	C10	1.525003
C8	H28	1.093227
C9	C11	1.522717
C9	H30	1.092971
C9	H31	1.094158
C10	C12	1.526748
C10	H32	1.095340
C10	H33	1.095490
C11	H35	1.094508
C11	C13	1.521550
C11	H34	1.089649
C12	H37	1.094785
C12	C14	1.522284
C12	H36	1.094100
C13	H38	1.090013
C13	H39	1.092183
C14	H41	1.091290
C14	H42	1.092119
C14	H40	1.091007
C16	C17	1.402854
C16	C21	1.366813
C17	C18	1.474002
C18	C20	1.393962
C18	C19	1.393556
C19	C22	1.385496
C19	H43	1.082450
C20	H44	1.082455
C20	C23	1.386934
C21	H45	1.081469
C21	C25	1.389424
C22	H46	1.082160
C22	C24	1.388668
C23	H47	1.082169
C23	C24	1.387656
C24	H48	1.082347

Solvation input


CPCM Dielectric	-0.02542659Eh
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	-1856.33010368	Eh
Nuclear Repulsion	2580.79299385	Eh
Electronic Energy	-4437.12309753	Eh
One Electron Energy	-7673.71654028	Eh
Two Electron Energy	3236.59344274	Eh
Potential Energy	-3706.93841654	Eh
Kinetic Energy	1850.60831286	Eh
Virial Ratio	2.00309184
Dispersion correction	-0.028818378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.14187	-37.80951	2.33235
y	2.61846	-4.43250	-1.81403
z	14.83299	-14.29378	0.53921
μ [Debye]			7.63443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33010368	Eh
Final Single Point Energy	-1856.35892206
CPCM Dielectric	-0.02542659	Eh
Nuclear Repulsion	2580.79299385	Eh
Dispersion correction	-0.028818378	Eh

Report data

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