pyridate_CONF495_octanol

Title:	pyridate_CONF495_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375671
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_CONF495_octanol
Cl	-6.536256	-1.241680	0.080489
S	0.780422	-1.105394	1.478587
O	-1.505509	-1.331910	0.456893
O	-0.920275	0.815111	0.793869
N	-3.669747	-0.014940	-2.123060
N	-4.854690	-0.285082	-1.629239
C	4.468938	1.955621	1.565754
C	5.436955	0.878097	1.088116
C	3.257362	2.146102	0.656712
C	6.747517	0.832147	1.868842
C	2.398694	0.902381	0.439673
C	6.593643	0.461426	3.339542
C	1.826701	0.356854	1.737426
C	7.929369	0.368982	4.061960
C	-0.662799	-0.348907	0.858067
C	-2.629671	-0.974443	-0.229041
C	-2.561627	-0.348167	-1.484106
C	-1.287071	-0.005353	-2.143081
C	-0.276622	-0.953005	-2.294161
C	-1.095396	1.286964	-2.627559
C	-3.854672	-1.270620	0.299497
C	0.911374	-0.608109	-2.922388
C	0.096818	1.629143	-3.245686
C	1.102603	0.682866	-3.394065
C	-4.946334	-0.901290	-0.478408
H	5.001931	2.910105	1.627589
H	4.137148	1.739353	2.585523
H	5.662465	1.048711	0.030023
H	4.958716	-0.106055	1.138055
H	3.597011	2.494202	-0.323474
H	2.628409	2.945409	1.060429
H	7.250193	1.802826	1.790862
H	7.417132	0.108452	1.392460
H	1.586334	1.159004	-0.243149
H	2.978252	0.119530	-0.054791
H	5.962448	1.195155	3.848261
H	6.067940	-0.496134	3.416895
H	2.614433	-0.001862	2.402258
H	1.258650	1.105355	2.291473
H	7.801231	0.098806	5.111417
H	8.462813	1.321421	4.032793
H	8.577813	-0.382970	3.607233
H	-0.418995	-1.968754	-1.947392
H	-1.874496	2.028817	-2.507110
H	-3.962704	-1.751415	1.262350
H	1.687471	-1.352409	-3.044152
H	0.241203	2.637794	-3.610501
H	2.032700	0.951363	-3.878272

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	1.719326
S2	C13	1.816553
S2	C15	1.743618
O3	C15	1.355506
O3	C16	1.364562
O4	C15	1.193882
N5	C17	1.321829
N5	N6	1.311841
N6	C25	1.308634
C7	H26	1.094963
C7	H27	1.093977
C7	C9	1.526616
C7	C8	1.525206
C8	C10	1.526177
C8	H29	1.095336
C8	H28	1.095228
C9	C11	1.526846
C9	H30	1.094212
C9	H31	1.094286
C10	H33	1.095015
C10	C12	1.524490
C10	H32	1.095893
C11	C13	1.519519
C11	H35	1.092354
C11	H34	1.091801
C12	H37	1.095111
C12	C14	1.521380
C12	H36	1.093417
C13	H38	1.091421
C13	H39	1.090827
C14	H40	1.091226
C14	H42	1.092103
C14	H41	1.092041
C16	C17	1.404293
C16	C21	1.366638
C17	C18	1.475216
C18	C20	1.393392
C18	C19	1.393512
C19	C22	1.387428
C19	H43	1.082712
C20	C23	1.385836
C20	H44	1.082521
C21	H45	1.081629
C21	C25	1.390420
C22	H46	1.082190
C22	C24	1.387683
C23	H47	1.082273
C23	C24	1.388906
C24	H48	1.082417

Solvation input


CPCM Dielectric	-0.02522497Eh
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	-1856.33211783	Eh
Nuclear Repulsion	2424.27844128	Eh
Electronic Energy	-4280.61055911	Eh
One Electron Energy	-7360.46409077	Eh
Two Electron Energy	3079.85353167	Eh
Potential Energy	-3706.93927280	Eh
Kinetic Energy	1850.60715498	Eh
Virial Ratio	2.00309356
Dispersion correction	-0.024841561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.10194	-84.47995	2.62200
y	18.26243	-18.81148	-0.54905
z	18.44016	-17.12117	1.31898
μ [Debye]			7.58974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33211783	Eh
Final Single Point Energy	-1856.35695939
CPCM Dielectric	-0.02522497	Eh
Nuclear Repulsion	2424.27844128	Eh
Dispersion correction	-0.024841561	Eh

Report data

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