pyridate_CONF711_octanol

Title:	pyridate_CONF711_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375640
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_CONF711_octanol
Cl	-4.952772	1.060757	1.519374
S	1.603747	-1.991836	-0.271616
O	-0.808999	-1.330651	-0.083312
O	0.474694	0.345740	-0.858986
N	-3.487722	0.263635	-1.914705
N	-4.245415	0.700696	-0.937439
C	3.893713	1.150035	2.422820
C	3.105018	2.176141	3.228205
C	3.086987	0.581320	1.261264
C	3.883688	2.837309	4.361306
C	3.845373	-0.489457	0.491618
C	4.323425	1.887473	5.469444
C	3.111345	-1.068656	-0.706558
C	4.997370	2.613436	6.624396
C	0.367881	-0.775892	-0.464264
C	-1.955127	-0.641735	-0.359628
C	-2.373176	-0.407532	-1.679453
C	-1.597584	-0.841211	-2.856014
C	-1.103374	-2.140390	-2.962298
C	-1.356903	0.070983	-3.882219
C	-2.731238	-0.196530	0.672521
C	-0.367843	-2.514278	-4.077425
C	-0.616645	-0.305888	-4.991117
C	-0.117110	-1.598235	-5.089047
C	-3.893893	0.470391	0.301830
H	4.215906	0.328661	3.070774
H	4.810211	1.612697	2.039548
H	2.207440	1.699123	3.637891
H	2.745429	2.955484	2.548563
H	2.804068	1.391436	0.582150
H	2.153227	0.164263	1.653348
H	3.259755	3.622464	4.800722
H	4.762331	3.348022	3.951444
H	4.782064	-0.071082	0.108916
H	4.129525	-1.301235	1.167376
H	3.451842	1.339250	5.842408
H	5.007144	1.132798	5.070910
H	2.849109	-0.307959	-1.442206
H	3.737591	-1.801868	-1.216410
H	5.891181	3.146162	6.292510
H	5.303034	1.921769	7.411225
H	4.328006	3.348568	7.076499
H	-1.308483	-2.872869	-2.192084
H	-1.736663	1.081709	-3.802413
H	-2.452572	-0.344921	1.706978
H	0.007123	-3.526557	-4.155109
H	-0.425454	0.412156	-5.777973
H	0.463853	-1.891361	-5.954046

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	1.718188
S2	C15	1.744419
S2	C13	1.820518
O3	C15	1.355702
O3	C16	1.365491
O4	C15	1.193848
N5	N6	1.311552
N5	C17	1.322128
N6	C25	1.308585
C7	H26	1.094673
C7	C9	1.524289
C7	H27	1.095866
C7	C8	1.524329
C8	H28	1.095917
C8	C10	1.525578
C8	H29	1.094803
C9	H30	1.094316
C9	C11	1.521206
C9	H31	1.095251
C10	H32	1.094919
C10	H33	1.095823
C10	C12	1.524312
C11	H35	1.093789
C11	H34	1.094938
C11	C13	1.519834
C12	C14	1.521558
C12	H37	1.093543
C12	H36	1.095129
C13	H39	1.090749
C13	H38	1.090232
C14	H40	1.092174
C14	H41	1.091299
C14	H42	1.092183
C16	C17	1.404120
C16	C21	1.365975
C17	C18	1.474421
C18	C19	1.394061
C18	C20	1.393959
C19	H43	1.082509
C19	C22	1.387194
C20	C23	1.385521
C20	H44	1.082660
C21	H45	1.081562
C21	C25	1.390670
C22	C24	1.387581
C22	H46	1.082286
C23	H47	1.082259
C23	C24	1.388987
C24	H48	1.082434

Solvation input


CPCM Dielectric	-0.02542494Eh
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	-1856.33332400	Eh
Nuclear Repulsion	2404.47939127	Eh
Electronic Energy	-4260.81271528	Eh
One Electron Energy	-7321.23644291	Eh
Two Electron Energy	3060.42372763	Eh
Potential Energy	-3706.93979661	Eh
Kinetic Energy	1850.60647261	Eh
Virial Ratio	2.00309458
Dispersion correction	-0.022621762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	63.88577	-61.19652	2.68925
y	13.23619	-14.56404	-1.32786
z	28.57073	-27.95694	0.61379
μ [Debye]			7.78139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.333324	Eh
Final Single Point Energy	-1856.35594577
CPCM Dielectric	-0.02542494	Eh
Nuclear Repulsion	2404.47939127	Eh
Dispersion correction	-0.022621762	Eh

Report data

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