pyridate_CONF439_octanol

Title:	pyridate_CONF439_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375684
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_CONF439_octanol
Cl	-6.135874	-0.907961	1.081026
S	0.355062	2.151693	-0.980892
O	-1.873836	1.019545	-0.801891
O	-0.205621	-0.235256	0.044042
N	-3.547984	-2.120464	-1.450692
N	-4.584340	-2.028774	-0.652177
C	4.208769	1.504421	2.667861
C	5.639712	1.061429	2.946431
C	3.805303	1.335346	1.209035
C	6.048275	1.237219	4.403343
C	2.372852	1.779256	0.932968
C	7.479067	0.799679	4.690786
C	2.029039	1.607736	-0.535598
C	7.874325	0.991691	6.147234
C	-0.580097	0.769553	-0.479890
C	-2.771944	-0.004724	-0.736805
C	-2.650552	-1.153353	-1.536854
C	-1.529449	-1.370294	-2.470190
C	-0.856855	-2.590819	-2.448751
C	-1.129331	-0.382557	-3.368469
C	-3.846471	0.110648	0.099964
C	0.215159	-2.811835	-3.297891
C	-0.057094	-0.610172	-4.218952
C	0.621011	-1.820126	-4.181156
C	-4.738680	-0.955330	0.080067
H	4.091033	2.554144	2.957796
H	3.521621	0.934978	3.302924
H	6.325648	1.627271	2.306254
H	5.756350	0.010473	2.659747
H	3.921548	0.286154	0.917740
H	4.490824	1.906392	0.573708
H	5.362072	0.671261	5.043243
H	5.928590	2.288358	4.688790
H	1.682204	1.201095	1.551343
H	2.248310	2.827961	1.215457
H	7.599928	-0.252496	4.414493
H	8.166162	1.360899	4.049698
H	2.679307	2.225961	-1.158355
H	2.154368	0.577697	-0.871922
H	7.228462	0.416723	6.814190
H	7.799870	2.039979	6.444200
H	8.901389	0.672440	6.331244
H	-1.162207	-3.361068	-1.752346
H	-1.662513	0.557768	-3.427380
H	-3.985520	0.972209	0.738762
H	0.738489	-3.758560	-3.265836
H	0.246047	0.161666	-4.914261
H	1.462770	-1.991052	-4.839694

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	1.719393
S2	C13	1.815592
S2	C15	1.742365
O3	C16	1.363804
O3	C15	1.356444
O4	C15	1.193473
N5	N6	1.311513
N5	C17	1.322162
N6	C25	1.308543
C7	H26	1.095373
C7	C9	1.523005
C7	C8	1.523628
C7	H27	1.095328
C8	C10	1.523292
C8	H29	1.095582
C8	H28	1.095679
C9	H31	1.095296
C9	C11	1.524856
C9	H30	1.095066
C10	H33	1.095764
C10	C12	1.523558
C10	H32	1.095744
C11	C13	1.517996
C11	H35	1.093203
C11	H34	1.092544
C12	H36	1.094540
C12	C14	1.521295
C12	H37	1.094560
C13	H38	1.092189
C13	H39	1.090780
C14	H42	1.091165
C14	H40	1.092043
C14	H41	1.092081
C16	C21	1.366785
C16	C17	1.405049
C17	C18	1.474806
C18	C19	1.393744
C18	C20	1.393780
C19	H43	1.082360
C19	C22	1.385316
C20	C23	1.387380
C20	H44	1.082573
C21	H45	1.081520
C21	C25	1.390231
C22	C24	1.388654
C22	H46	1.082215
C23	H47	1.082166
C23	C24	1.387531
C24	H48	1.082334

Solvation input


CPCM Dielectric	-0.02508033Eh
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	-1856.33525536	Eh
Nuclear Repulsion	2340.00254608	Eh
Electronic Energy	-4196.33780144	Eh
One Electron Energy	-7192.15703614	Eh
Two Electron Energy	2995.81923470	Eh
Potential Energy	-3706.94726545	Eh
Kinetic Energy	1850.61201009	Eh
Virial Ratio	2.00309262
Dispersion correction	-0.021681765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.66044	-84.43764	2.22280
y	14.25520	-12.14939	2.10580
z	30.34303	-30.44403	-0.10100
μ [Debye]			7.78697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33525536	Eh
Final Single Point Energy	-1856.35693713
CPCM Dielectric	-0.02508033	Eh
Nuclear Repulsion	2340.00254608	Eh
Dispersion correction	-0.021681765	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License