pyridate_CONF590_octanol

Title:	pyridate_CONF590_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375656
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_CONF590_octanol
Cl	-6.171914	-0.283637	0.647675
S	0.889068	-2.622957	0.851786
O	-1.410574	-1.873735	0.157569
O	-0.142675	-0.177997	0.921387
N	-3.227604	0.745308	-1.552842
N	-4.398783	0.670975	-0.967111
C	3.945201	1.095455	1.018061
C	5.187436	1.959364	1.197105
C	4.243383	-0.211945	0.293422
C	4.907658	3.340303	1.784528
C	3.004260	-1.049548	-0.007987
C	4.246698	3.345325	3.160875
C	2.373429	-1.647969	1.239214
C	5.038441	2.601844	4.226472
C	-0.272582	-1.335490	0.659355
C	-2.411584	-1.022560	-0.211895
C	-2.238920	-0.071044	-1.230371
C	-0.975774	0.094704	-1.973761
C	-0.332356	-0.997258	-2.552929
C	-0.424598	1.367369	-2.107991
C	-3.628052	-1.123866	0.402874
C	0.847211	-0.813736	-3.259995
C	0.760661	1.543424	-2.803769
C	1.398683	0.453730	-3.382072
C	-4.599031	-0.234658	-0.043611
H	3.192308	1.654459	0.450224
H	3.495105	0.887800	1.993350
H	5.671835	2.090831	0.223963
H	5.914911	1.427360	1.818816
H	4.960515	-0.804871	0.871506
H	4.736853	0.014573	-0.656494
H	4.275204	3.899343	1.087151
H	5.850570	3.893736	1.844195
H	2.273906	-0.429392	-0.534226
H	3.269121	-1.862027	-0.688625
H	4.110495	4.384119	3.474664
H	3.239595	2.923699	3.094963
H	3.051934	-2.354929	1.720600
H	2.107954	-0.901120	1.986547
H	6.064436	2.971792	4.290761
H	5.089319	1.529809	4.027596
H	4.585163	2.724336	5.211516
H	-0.760305	-1.989201	-2.480456
H	-0.916989	2.218426	-1.655055
H	-3.814989	-1.840466	1.191155
H	1.335907	-1.665471	-3.714795
H	1.186981	2.534080	-2.894422
H	2.324977	0.592598	-3.924489

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	1.718789
S2	C15	1.744715
S2	C13	1.817699
O3	C15	1.355184
O3	C16	1.364926
O4	C15	1.193870
N5	C17	1.322087
N5	N6	1.311589
N6	C25	1.308863
C7	H26	1.096254
C7	H27	1.094027
C7	C9	1.524240
C7	C8	1.523661
C8	H28	1.094957
C8	C10	1.526543
C8	H29	1.094885
C9	H31	1.094150
C9	H30	1.095455
C9	C11	1.525730
C10	H32	1.094924
C10	H33	1.094957
C10	C12	1.526835
C11	H35	1.092493
C11	C13	1.520383
C11	H34	1.093132
C12	H37	1.093787
C12	H36	1.093667
C12	C14	1.521551
C13	H38	1.091739
C13	H39	1.089388
C14	H42	1.091227
C14	H40	1.092548
C14	H41	1.091512
C16	C21	1.366747
C16	C17	1.404453
C17	C18	1.475005
C18	C20	1.393373
C18	C19	1.393486
C19	C22	1.387444
C19	H43	1.082748
C20	H44	1.082542
C20	C23	1.385619
C21	H45	1.081595
C21	C25	1.390266
C22	H46	1.082183
C22	C24	1.387622
C23	H47	1.082297
C23	C24	1.388863
C24	H48	1.082368

Solvation input


CPCM Dielectric	-0.02512813Eh
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	-1856.33171958	Eh
Nuclear Repulsion	2463.06849067	Eh
Electronic Energy	-4319.40021025	Eh
One Electron Energy	-7438.30548863	Eh
Two Electron Energy	3118.90527837	Eh
Potential Energy	-3706.94255033	Eh
Kinetic Energy	1850.61083075	Eh
Virial Ratio	2.00309135
Dispersion correction	-0.025267168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.87820	-72.51300	2.36520
y	20.84391	-22.46100	-1.61709
z	14.49332	-13.86170	0.63162
μ [Debye]			7.45752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33171958	Eh
Final Single Point Energy	-1856.35698675
CPCM Dielectric	-0.02512813	Eh
Nuclear Repulsion	2463.06849067	Eh
Dispersion correction	-0.025267168	Eh

Report data

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