pyridate_CONF235_octanol

Title:	pyridate_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375749
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_CONF235_octanol
Cl	-6.364171	-1.215247	0.001070
S	0.825325	-3.046329	0.251616
O	-1.413952	-2.081196	-0.378168
O	-0.470554	-1.014726	1.364327
N	-3.328036	0.967321	-0.765445
N	-4.544168	0.536811	-0.532669
C	4.516267	0.674305	0.821869
C	5.335353	1.584702	1.726247
C	3.808097	-0.456023	1.561650
C	6.150384	2.633187	0.970598
C	2.812569	-1.162662	0.649872
C	5.349574	3.524003	0.022138
C	2.131838	-2.349435	1.309575
C	4.210177	4.280861	0.689781
C	-0.431310	-1.865758	0.528366
C	-2.457718	-1.202680	-0.420818
C	-2.284257	0.155099	-0.737405
C	-0.974855	0.770837	-1.026145
C	-0.637885	1.967456	-0.395448
C	-0.082528	0.198835	-1.931023
C	-3.719340	-1.672506	-0.183870
C	0.576894	2.578766	-0.659441
C	1.129038	0.820133	-2.199287
C	1.462810	2.007833	-1.563847
C	-4.737385	-0.730023	-0.269084
H	5.161391	0.247174	0.046138
H	3.763477	1.267650	0.292695
H	6.021109	0.980146	2.328520
H	4.666419	2.074571	2.441206
H	3.275389	-0.053732	2.429559
H	4.543896	-1.166058	1.952827
H	6.933701	2.128401	0.395970
H	6.670760	3.264909	1.697746
H	2.061632	-0.435084	0.333658
H	3.316122	-1.501604	-0.259626
H	6.034834	4.241706	-0.437787
H	4.953550	2.926753	-0.804548
H	2.830556	-3.172517	1.468284
H	1.701527	-2.102378	2.280442
H	4.570109	4.890253	1.521889
H	3.445658	3.609138	1.084544
H	3.716681	4.951593	-0.015955
H	-1.323442	2.413778	0.313400
H	-0.336825	-0.715777	-2.451879
H	-3.907336	-2.708025	0.065361
H	0.832781	3.503938	-0.159058
H	1.812413	0.373500	-2.909582
H	2.410736	2.488853	-1.770478

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	1.718970
S2	C13	1.819867
S2	C15	1.746273
O3	C16	1.364938
O3	C15	1.354180
O4	C15	1.193577
N5	C17	1.322863
N5	N6	1.310916
N6	C25	1.308311
C7	H27	1.094886
C7	H26	1.095621
C7	C9	1.525261
C7	C8	1.522375
C8	H29	1.094811
C8	H28	1.094752
C8	C10	1.527940
C9	H31	1.094792
C9	H30	1.094935
C9	C11	1.523730
C10	H32	1.094802
C10	H33	1.094810
C10	C12	1.527883
C11	C13	1.518892
C11	H35	1.093450
C11	H34	1.092368
C12	H37	1.094053
C12	H36	1.093714
C12	C14	1.522106
C13	H38	1.091265
C13	H39	1.090315
C14	H40	1.092389
C14	H41	1.091576
C14	H42	1.091551
C16	C17	1.404948
C16	C21	1.366957
C17	C18	1.475479
C18	C20	1.393642
C18	C19	1.393996
C19	C22	1.385309
C19	H43	1.082431
C20	C23	1.387757
C20	H44	1.082808
C21	H45	1.081554
C21	C25	1.389946
C22	H46	1.082499
C22	C24	1.388799
C23	C24	1.387739
C23	H47	1.082128
C24	H48	1.082885

Solvation input


CPCM Dielectric	-0.02467460Eh
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	-1856.33169519	Eh
Nuclear Repulsion	2477.42962181	Eh
Electronic Energy	-4333.76131700	Eh
One Electron Energy	-7466.84582689	Eh
Two Electron Energy	3133.08450988	Eh
Potential Energy	-3706.93530998	Eh
Kinetic Energy	1850.60361480	Eh
Virial Ratio	2.00309525
Dispersion correction	-0.026791475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.06377	-74.57794	2.48583
y	27.50298	-29.09272	-1.58974
z	9.10876	-9.04003	0.06873
μ [Debye]			7.50211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33169519	Eh
Final Single Point Energy	-1856.35848666
CPCM Dielectric	-0.0246746	Eh
Nuclear Repulsion	2477.42962181	Eh
Dispersion correction	-0.026791475	Eh

Report data

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