pyridate_CONF262_octanol

Title:	pyridate_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375739
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_CONF262_octanol
Cl	-6.460031	-1.647229	0.016145
S	0.543352	0.130633	1.779742
O	-1.542717	-0.777569	0.717960
O	-1.205166	1.394393	0.228492
N	-3.536382	-0.840433	-2.300863
N	-4.725394	-1.108490	-1.817304
C	4.535032	1.257359	1.306337
C	5.723554	0.302989	1.338577
C	3.456425	0.841615	0.311062
C	6.885917	0.782319	2.204963
C	2.246961	1.771621	0.294974
C	6.551329	0.955779	3.682607
C	1.396094	1.722013	1.555113
C	7.760165	1.360921	4.513776
C	-0.857793	0.389946	0.772055
C	-2.610557	-0.869851	-0.126410
C	-2.476449	-0.732065	-1.517579
C	-1.193976	-0.437449	-2.183785
C	-1.139866	0.587598	-3.126103
C	-0.043431	-1.170082	-1.898602
C	-3.841687	-1.151457	0.396951
C	0.052210	0.883533	-3.767071
C	1.146928	-0.873308	-2.546779
C	1.198439	0.154810	-3.477775
C	-4.872839	-1.272927	-0.527769
H	4.885860	2.264069	1.051080
H	4.105531	1.332901	2.309172
H	6.088524	0.151240	0.317474
H	5.389450	-0.680217	1.688159
H	3.131780	-0.184179	0.518895
H	3.888190	0.816712	-0.693699
H	7.265323	1.730846	1.808123
H	7.711321	0.068744	2.112853
H	2.585688	2.805623	0.173406
H	1.619058	1.557110	-0.573438
H	5.768118	1.709041	3.804302
H	6.135333	0.020796	4.072173
H	1.996958	1.843801	2.456965
H	0.647803	2.513617	1.571939
H	7.499869	1.485259	5.566218
H	8.180583	2.307800	4.167951
H	8.552969	0.611981	4.458756
H	-2.029397	1.163990	-3.345825
H	-0.074128	-1.990159	-1.192377
H	-3.999748	-1.265296	1.460885
H	0.086469	1.687079	-4.491324
H	2.034870	-1.450921	-2.325517
H	2.129281	0.386980	-3.978846

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	1.719047
S2	C13	1.819373
S2	C15	1.745246
O3	C16	1.364463
O3	C15	1.354673
O4	C15	1.193751
N5	C17	1.322398
N5	N6	1.311272
N6	C25	1.308312
C7	C9	1.525388
C7	H27	1.093552
C7	H26	1.096221
C7	C8	1.524613
C8	C10	1.526915
C8	H29	1.095686
C8	H28	1.094935
C9	C11	1.525770
C9	H30	1.095829
C9	H31	1.093886
C10	H33	1.094973
C10	H32	1.095963
C10	C12	1.524949
C11	H34	1.094840
C11	H35	1.092894
C11	C13	1.521311
C12	H36	1.093450
C12	C14	1.521929
C12	H37	1.094992
C13	H38	1.090508
C13	H39	1.089431
C14	H40	1.091260
C14	H41	1.092212
C14	H42	1.092006
C16	C21	1.367073
C16	C17	1.404394
C17	C18	1.474912
C18	C19	1.393418
C18	C20	1.393497
C19	C22	1.385447
C19	H43	1.082484
C20	H44	1.082692
C20	C23	1.387502
C21	C25	1.390373
C21	H45	1.081618
C22	H46	1.082313
C22	C24	1.388730
C23	C24	1.387960
C23	H47	1.082144
C24	H48	1.082332

Solvation input


CPCM Dielectric	-0.02507288Eh
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	-1856.33238158	Eh
Nuclear Repulsion	2417.56155513	Eh
Electronic Energy	-4273.89393671	Eh
One Electron Energy	-7347.05172447	Eh
Two Electron Energy	3073.15778776	Eh
Potential Energy	-3706.93028940	Eh
Kinetic Energy	1850.59790782	Eh
Virial Ratio	2.00309871
Dispersion correction	-0.024449710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.98753	-84.50546	2.48208
y	19.84526	-19.49523	0.35003
z	19.42111	-17.79234	1.62877
μ [Debye]			7.59828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33238158	Eh
Final Single Point Energy	-1856.35683129
CPCM Dielectric	-0.02507288	Eh
Nuclear Repulsion	2417.56155513	Eh
Dispersion correction	-0.024449710	Eh

Report data

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