pyridate_CONF434_octanol

Title:	pyridate_CONF434_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375685
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_CONF434_octanol
Cl	-5.491321	-0.406613	1.558237
S	1.310813	-2.757711	-0.336068
O	-1.059212	-1.914785	-0.326037
O	0.389994	-0.419785	0.524123
N	-3.082896	0.993178	-1.053554
N	-4.093021	0.816103	-0.235474
C	4.617303	0.045540	1.716650
C	3.555065	1.001659	2.244716
C	4.412579	-1.411752	2.128372
C	3.777238	2.444426	1.809667
C	3.076253	-2.028034	1.713463
C	2.699040	3.393446	2.317610
C	2.858958	-1.977767	0.210564
C	2.897767	4.825911	1.846574
C	0.175527	-1.489377	0.037552
C	-2.076224	-1.004089	-0.287803
C	-2.088920	0.124469	-1.123474
C	-1.008038	0.426688	-2.079645
C	-0.454795	1.705545	-2.097837
C	-0.533281	-0.540029	-2.964217
C	-3.123035	-1.210871	0.565808
C	0.570269	2.009106	-2.979161
C	0.489370	-0.229225	-3.848731
C	1.046496	1.041624	-3.854379
C	-4.123013	-0.245128	0.529739
H	5.600152	0.367486	2.074539
H	4.664573	0.122976	0.625453
H	3.529615	0.947165	3.338975
H	2.564845	0.686084	1.903673
H	4.499416	-1.494104	3.215901
H	5.226208	-2.015467	1.714554
H	3.808765	2.488769	0.715111
H	4.758411	2.788781	2.154967
H	3.050433	-3.069652	2.041553
H	2.254441	-1.525495	2.226531
H	1.718571	3.035131	1.988099
H	2.678134	3.367744	3.411639
H	2.874881	-0.963939	-0.188020
H	3.637988	-2.536250	-0.312965
H	3.857468	5.227042	2.179490
H	2.117861	5.486008	2.229872
H	2.875658	4.892776	0.756726
H	-0.816115	2.458842	-1.409487
H	-0.971789	-1.529722	-2.985180
H	-3.161096	-2.061541	1.232611
H	1.001705	3.001689	-2.979071
H	0.847429	-0.983383	-4.537437
H	1.848633	1.278951	-4.541238

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	1.719346
S2	C15	1.742738
S2	C13	1.817656
O3	C15	1.355636
O3	C16	1.365702
O4	C15	1.194477
N5	C17	1.321943
N5	N6	1.311855
N6	C25	1.308687
C7	H26	1.094407
C7	C9	1.528112
C7	H27	1.094962
C7	C8	1.523603
C8	H28	1.095911
C8	C10	1.523222
C8	H29	1.093816
C9	H31	1.094399
C9	H30	1.094094
C9	C11	1.528960
C10	H33	1.095679
C10	H32	1.095907
C10	C12	1.523534
C11	C13	1.519358
C11	H35	1.091402
C11	H34	1.092373
C12	H37	1.094531
C12	C14	1.520961
C12	H36	1.094663
C13	H38	1.089482
C13	H39	1.092188
C14	H41	1.091283
C14	H42	1.092121
C14	H40	1.092138
C16	C21	1.366464
C16	C17	1.404333
C17	C18	1.474417
C18	C19	1.393515
C18	C20	1.393701
C19	C22	1.385510
C19	H43	1.082513
C20	C23	1.387364
C20	H44	1.082692
C21	H45	1.081533
C21	C25	1.390653
C22	H46	1.082293
C22	C24	1.388820
C23	C24	1.387616
C23	H47	1.082255
C24	H48	1.082369

Solvation input


CPCM Dielectric	-0.02470715Eh
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	-1856.33333030	Eh
Nuclear Repulsion	2480.94281455	Eh
Electronic Energy	-4337.27614486	Eh
One Electron Energy	-7474.24940433	Eh
Two Electron Energy	3136.97325948	Eh
Potential Energy	-3706.94067433	Eh
Kinetic Energy	1850.60734402	Eh
Virial Ratio	2.00309411
Dispersion correction	-0.023968365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.32378	-59.94429	2.37949
y	19.97994	-21.84931	-1.86937
z	12.11165	-12.05346	0.05819
μ [Debye]			7.69284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3333303	Eh
Final Single Point Energy	-1856.35729867
CPCM Dielectric	-0.02470715	Eh
Nuclear Repulsion	2480.94281455	Eh
Dispersion correction	-0.023968365	Eh

Report data

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