pyridate_CONF78_octanol

Title:	pyridate_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375635
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_CONF78_octanol
Cl	-6.270648	-2.268596	-0.297541
S	0.437547	-0.051050	2.026398
O	-1.498929	-1.005367	0.739164
O	-1.496975	1.246424	0.751119
N	-3.447784	-0.636880	-2.284844
N	-4.603125	-1.131243	-1.908583
C	4.168767	1.470479	1.612209
C	5.421893	0.687331	1.240314
C	3.056899	1.339306	0.577890
C	6.556099	0.858586	2.242512
C	1.793873	2.125419	0.912598
C	7.800632	0.054273	1.888977
C	1.051758	1.656564	2.155409
C	8.941086	0.257016	2.874572
C	-0.995078	0.209959	1.066718
C	-2.540102	-1.051620	-0.141869
C	-2.412092	-0.596332	-1.464430
C	-1.158734	-0.036420	-2.004231
C	-1.192223	1.173680	-2.694342
C	0.055003	-0.702935	-1.844696
C	-3.729739	-1.587983	0.263672
C	-0.024246	1.717917	-3.204103
C	1.219931	-0.158690	-2.365046
C	1.184559	1.054611	-3.038132
C	-4.734513	-1.608070	-0.696892
H	4.422329	2.529265	1.734414
H	3.819495	1.128305	2.591800
H	5.766119	0.999362	0.248058
H	5.170640	-0.375327	1.152646
H	2.808297	0.282676	0.433810
H	3.429125	1.689938	-0.389269
H	6.208411	0.566872	3.239859
H	6.819053	1.919769	2.313490
H	2.051581	3.177169	1.074345
H	1.112548	2.110520	0.058282
H	7.543635	-1.008521	1.842109
H	8.136141	0.328349	0.883742
H	1.695643	1.649180	3.035739
H	0.210133	2.307123	2.391599
H	8.652081	-0.037221	3.885699
H	9.251146	1.303266	2.914673
H	9.817316	-0.332797	2.600723
H	-2.131427	1.697364	-2.818976
H	0.096078	-1.658822	-1.338023
H	-3.880439	-1.955995	1.269609
H	-0.058098	2.663234	-3.729833
H	2.156771	-0.686885	-2.245659
H	2.096344	1.480268	-3.436924

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	1.719153
S2	C13	1.819298
S2	C15	1.743997
O3	C16	1.364698
O3	C15	1.355793
O4	C15	1.194053
N5	C17	1.321885
N5	N6	1.311785
N6	C25	1.308748
C7	H26	1.095562
C7	H27	1.094839
C7	C9	1.524229
C7	C8	1.523795
C8	C10	1.523205
C8	H29	1.095471
C8	H28	1.095640
C9	H31	1.094025
C9	C11	1.524873
C9	H30	1.095002
C10	H33	1.095578
C10	H32	1.095758
C10	C12	1.523407
C11	H34	1.094876
C11	H35	1.092832
C11	C13	1.521558
C12	H36	1.094429
C12	C14	1.520900
C12	H37	1.094615
C13	H38	1.090699
C13	H39	1.089654
C14	H40	1.092006
C14	H42	1.091170
C14	H41	1.091964
C16	C21	1.366523
C16	C17	1.404579
C17	C18	1.475057
C18	C19	1.393455
C18	C20	1.393862
C19	H43	1.082535
C19	C22	1.385720
C20	C23	1.387092
C20	H44	1.082647
C21	C25	1.390201
C21	H45	1.081690
C22	H46	1.082202
C22	C24	1.388788
C23	C24	1.387946
C23	H47	1.082087
C24	H48	1.082391

Solvation input


CPCM Dielectric	-0.02511007Eh
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	-1856.33409587	Eh
Nuclear Repulsion	2422.84470148	Eh
Electronic Energy	-4279.17879734	Eh
One Electron Energy	-7357.67236966	Eh
Two Electron Energy	3078.49357232	Eh
Potential Energy	-3706.93933446	Eh
Kinetic Energy	1850.60523860	Eh
Virial Ratio	2.00309567
Dispersion correction	-0.024724476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.66822	-85.21833	2.44989
y	21.62706	-21.36780	0.25925
z	16.64012	-14.93485	1.70528
μ [Debye]			7.61570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33409587	Eh
Final Single Point Energy	-1856.35882034
CPCM Dielectric	-0.02511007	Eh
Nuclear Repulsion	2422.84470148	Eh
Dispersion correction	-0.024724476	Eh

Report data

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