pyridate_CONF86_octanol

Title:	pyridate_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375630
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_CONF86_octanol
Cl	-6.170705	-1.896111	-1.245154
S	0.389586	-1.799314	2.303861
O	-1.784457	-1.243146	1.163478
O	-0.224400	-1.998145	-0.271000
N	-3.179112	0.426333	-1.724617
N	-4.321795	-0.202081	-1.860104
C	4.595487	0.070183	-0.360869
C	4.808837	1.332278	0.467409
C	4.038403	-1.118249	0.419285
C	5.376579	2.480444	-0.359641
C	2.640221	-0.863798	0.971204
C	5.535040	3.791220	0.405130
C	2.037787	-2.109087	1.599051
C	6.543032	3.727153	1.543978
C	-0.552944	-1.704883	0.838350
C	-2.632543	-0.907627	0.148182
C	-2.334536	0.128854	-0.752209
C	-1.088352	0.917005	-0.698751
C	-0.357018	1.112535	-1.869086
C	-0.638368	1.482212	0.493460
C	-3.821713	-1.569990	0.027639
C	0.813341	1.854070	-1.844867
C	0.529356	2.231108	0.510483
C	1.259028	2.415029	-0.655196
C	-4.641557	-1.145297	-1.012113
H	5.548633	-0.221022	-0.813155
H	3.922165	0.293814	-1.196125
H	5.477374	1.101181	1.303121
H	3.863166	1.654429	0.915735
H	4.718689	-1.378595	1.236663
H	4.007818	-1.989048	-0.242693
H	4.720487	2.650912	-1.219767
H	6.346231	2.185195	-0.776102
H	2.665601	-0.068041	1.718453
H	1.998063	-0.510844	0.160415
H	5.842053	4.572181	-0.296109
H	4.561352	4.104221	0.796014
H	1.970238	-2.940975	0.897190
H	2.633270	-2.451537	2.447628
H	6.237298	3.030650	2.326077
H	6.669486	4.703455	2.015023
H	7.524506	3.408836	1.185184
H	-0.699202	0.672501	-2.797073
H	-1.207803	1.366539	1.406936
H	-4.099683	-2.375511	0.693595
H	1.378340	1.994472	-2.757256
H	0.867719	2.673036	1.438559
H	2.171708	2.997240	-0.638662

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	1.719396
S2	C13	1.819143
S2	C15	1.744994
O3	C15	1.354819
O3	C16	1.364789
O4	C15	1.193567
N5	C17	1.321885
N5	N6	1.311101
N6	C25	1.308049
C7	C8	1.524614
C7	C9	1.526877
C7	H26	1.094463
C7	H27	1.095913
C8	H29	1.095021
C8	H28	1.094880
C8	C10	1.524673
C9	H31	1.094277
C9	H30	1.094841
C9	C11	1.524557
C10	C12	1.525817
C10	H33	1.095827
C10	H32	1.095141
C11	C13	1.519165
C11	H34	1.091904
C11	H35	1.092851
C12	C14	1.522211
C12	H37	1.094910
C12	H36	1.093569
C13	H39	1.091767
C13	H38	1.090509
C14	H41	1.091348
C14	H42	1.092406
C14	H40	1.090994
C16	C17	1.404922
C16	C21	1.366521
C17	C18	1.475471
C18	C20	1.394027
C18	C19	1.393831
C19	C22	1.385713
C19	H43	1.082534
C20	C23	1.387341
C20	H44	1.082624
C21	C25	1.390537
C21	H45	1.081494
C22	H46	1.082308
C22	C24	1.388751
C23	H47	1.082181
C23	C24	1.387464
C24	H48	1.082695

Solvation input


CPCM Dielectric	-0.02483634Eh
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	-1856.33235197	Eh
Nuclear Repulsion	2478.90986798	Eh
Electronic Energy	-4335.24221995	Eh
One Electron Energy	-7469.73315109	Eh
Two Electron Energy	3134.49093114	Eh
Potential Energy	-3706.94112728	Eh
Kinetic Energy	1850.60877531	Eh
Virial Ratio	2.00309281
Dispersion correction	-0.026991425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.55985	-78.46414	2.09571
y	26.57349	-27.05090	-0.47741
z	8.91351	-6.91771	1.99580
μ [Debye]			7.45536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33235197	Eh
Final Single Point Energy	-1856.35934339
CPCM Dielectric	-0.02483634	Eh
Nuclear Repulsion	2478.90986798	Eh
Dispersion correction	-0.026991425	Eh

Report data

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