pyridate_CONF24_octanol

Title:	pyridate_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375746
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_CONF24_octanol
Cl	-6.422502	-1.439592	-0.330112
S	0.896759	-2.854399	0.098556
O	-1.413961	-2.031107	-0.461175
O	-0.677715	-1.256340	1.518946
N	-3.453790	0.954931	-0.491193
N	-4.659769	0.444033	-0.423012
C	4.129350	0.970007	1.894615
C	4.860319	1.209011	0.578875
C	3.650759	-0.465018	2.101311
C	5.363493	2.639189	0.431225
C	2.612107	-0.902835	1.074857
C	6.084596	2.891049	-0.886824
C	2.072549	-2.292204	1.366641
C	6.595750	4.317132	-1.021829
C	-0.500371	-1.905082	0.532640
C	-2.501797	-1.207815	-0.437474
C	-2.376299	0.189060	-0.521135
C	-1.077924	0.882665	-0.627370
C	-0.119756	0.484941	-1.558607
C	-0.815455	1.970660	0.203397
C	-3.750395	-1.760200	-0.372475
C	1.082351	1.171040	-1.655833
C	0.390811	2.646419	0.109026
C	1.342290	2.248877	-0.821448
C	-4.806429	-0.855767	-0.384780
H	3.270904	1.647793	1.962726
H	4.792070	1.240858	2.722631
H	4.202450	0.976383	-0.264613
H	5.705689	0.515549	0.503058
H	3.222505	-0.553450	3.104507
H	4.507498	-1.146733	2.073236
H	6.035697	2.876948	1.263344
H	4.518904	3.332338	0.519838
H	1.791704	-0.180782	1.067157
H	3.044124	-0.897309	0.072066
H	6.922733	2.193214	-0.980591
H	5.409422	2.665078	-1.718462
H	2.870232	-3.037702	1.341984
H	1.598718	-2.362412	2.346287
H	7.106811	4.472008	-1.973508
H	7.303348	4.563345	-0.227385
H	5.779349	5.040432	-0.968386
H	-0.315459	-0.339096	-2.232886
H	-1.552396	2.280945	0.933006
H	-3.900578	-2.829452	-0.307689
H	1.817012	0.861414	-2.387779
H	0.588506	3.485065	0.763912
H	2.283538	2.779209	-0.895407

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	1.719166
S2	C13	1.818402
S2	C15	1.744019
O3	C16	1.364463
O3	C15	1.355801
O4	C15	1.193782
N5	C17	1.322287
N5	N6	1.311507
N6	C25	1.308606
C7	H26	1.095884
C7	H27	1.094609
C7	C9	1.526784
C7	C8	1.524011
C8	H28	1.094705
C8	H29	1.096033
C8	C10	1.523284
C9	H30	1.094360
C9	H31	1.095228
C9	C11	1.524496
C10	H32	1.095815
C10	H33	1.096193
C10	C12	1.523377
C11	C13	1.518752
C11	H35	1.091906
C11	H34	1.092923
C12	C14	1.520927
C12	H37	1.094781
C12	H36	1.094641
C13	H38	1.092096
C13	H39	1.090482
C14	H40	1.091267
C14	H42	1.092030
C14	H41	1.091997
C16	C17	1.404994
C16	C21	1.366876
C17	C18	1.475856
C18	C19	1.394085
C18	C20	1.393842
C19	C22	1.387532
C19	H43	1.082584
C20	C23	1.385869
C20	H44	1.082445
C21	H45	1.081689
C21	C25	1.390453
C22	C24	1.387624
C22	H46	1.082285
C23	H47	1.082260
C23	C24	1.388933
C24	H48	1.082899

Solvation input


CPCM Dielectric	-0.02488204Eh
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	-1856.33358354	Eh
Nuclear Repulsion	2470.74524426	Eh
Electronic Energy	-4327.07882781	Eh
One Electron Energy	-7453.41188273	Eh
Two Electron Energy	3126.33305492	Eh
Potential Energy	-3706.93691447	Eh
Kinetic Energy	1850.60333092	Eh
Virial Ratio	2.00309642
Dispersion correction	-0.026603999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.83380	-78.24015	2.59365
y	27.89705	-29.35776	-1.46071
z	6.62421	-6.65167	-0.02746
μ [Debye]			7.56647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33358354	Eh
Final Single Point Energy	-1856.36018754
CPCM Dielectric	-0.02488204	Eh
Nuclear Repulsion	2470.74524426	Eh
Dispersion correction	-0.026603999	Eh

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