pyridate_CONF285_octanol

Title:	pyridate_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375733
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_CONF285_octanol
Cl	-6.119977	-1.663950	-0.398113
S	1.004037	-1.998753	1.319228
O	-1.099048	-1.499025	0.056974
O	-0.792406	-0.088825	1.783774
N	-3.455987	0.966019	-1.151643
N	-4.591936	0.325941	-1.009262
C	3.839834	1.800010	1.274460
C	5.069343	1.156294	0.637613
C	2.655807	0.863129	1.505570
C	4.816740	0.553965	-0.739531
C	3.004381	-0.347560	2.358542
C	6.076422	0.030836	-1.425294
C	1.816610	-1.211168	2.746635
C	6.724209	-1.150613	-0.717872
C	-0.419314	-1.010051	1.122625
C	-2.270436	-0.887509	-0.289166
C	-2.301373	0.408279	-0.825612
C	-1.089675	1.220583	-1.041997
C	0.009354	0.704906	-1.726033
C	-1.056555	2.534421	-0.579406
C	-3.443033	-1.573235	-0.136364
C	1.124240	1.500123	-1.948894
C	0.065616	3.319593	-0.791479
C	1.157193	2.805274	-1.478508
C	-4.588886	-0.893624	-0.534093
H	3.506562	2.633768	0.647977
H	4.131937	2.243628	2.231755
H	5.476577	0.396423	1.310726
H	5.851122	1.918499	0.550850
H	2.252484	0.532561	0.544300
H	1.853014	1.428796	1.988100
H	4.356466	1.315739	-1.378247
H	4.086761	-0.259927	-0.667693
H	3.746933	-0.971367	1.854042
H	3.470595	-0.018718	3.293444
H	5.826169	-0.263289	-2.448515
H	6.803002	0.844650	-1.515705
H	2.135354	-2.037750	3.382724
H	1.064534	-0.650232	3.301402
H	7.074731	-0.892252	0.282431
H	7.587706	-1.517822	-1.275287
H	6.024336	-1.983190	-0.616045
H	-0.009391	-0.304507	-2.116806
H	-1.904720	2.939337	-0.042455
H	-3.472973	-2.573997	0.273233
H	1.967679	1.097989	-2.494693
H	0.086463	4.336070	-0.420627
H	2.029699	3.422538	-1.649438

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	1.719341
S2	C13	1.821553
S2	C15	1.744165
O3	C16	1.365985
O3	C15	1.355266
O4	C15	1.193722
N5	N6	1.311622
N5	C17	1.323066
N6	C25	1.308867
C7	H27	1.094776
C7	C8	1.526970
C7	H26	1.094853
C7	C9	1.527442
C8	H28	1.093766
C8	H29	1.095291
C8	C10	1.524183
C9	H30	1.093611
C9	C11	1.521457
C9	H31	1.094208
C10	H32	1.095495
C10	C12	1.526674
C10	H33	1.095651
C11	H35	1.095233
C11	H34	1.093178
C11	C13	1.518958
C12	C14	1.521807
C12	H36	1.093671
C12	H37	1.094708
C13	H39	1.089970
C13	H38	1.090617
C14	H42	1.092417
C14	H41	1.091412
C14	H40	1.090973
C16	C21	1.366950
C16	C17	1.402782
C17	C18	1.474745
C18	C19	1.393446
C18	C20	1.393290
C19	C22	1.387447
C19	H43	1.082575
C20	C23	1.385907
C20	H44	1.082431
C21	H45	1.081754
C21	C25	1.390338
C22	H46	1.082126
C22	C24	1.387720
C23	H47	1.082216
C23	C24	1.388551
C24	H48	1.082358

Solvation input


CPCM Dielectric	-0.02535699Eh
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	-1856.33060220	Eh
Nuclear Repulsion	2506.50558955	Eh
Electronic Energy	-4362.83619175	Eh
One Electron Energy	-7525.13096979	Eh
Two Electron Energy	3162.29477804	Eh
Potential Energy	-3706.93460243	Eh
Kinetic Energy	1850.60400024	Eh
Virial Ratio	2.00309445
Dispersion correction	-0.027359443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.41777	-74.79334	2.62443
y	13.22751	-14.42327	-1.19576
z	5.16382	-4.25475	0.90907
μ [Debye]			7.68610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3306022	Eh
Final Single Point Energy	-1856.35796164
CPCM Dielectric	-0.02535699	Eh
Nuclear Repulsion	2506.50558955	Eh
Dispersion correction	-0.027359443	Eh

Report data

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