pyridate_CONF707_octanol

Title:	pyridate_CONF707_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375642
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_CONF707_octanol
Cl	-6.233346	-2.323619	0.068343
S	0.011074	1.432791	1.616166
O	-2.101203	0.527319	0.597780
O	-0.430940	-0.980554	0.601711
N	-3.346457	-1.348600	-2.232678
N	-4.437536	-1.877775	-1.732724
C	4.797491	0.997275	1.314939
C	6.218976	0.449086	1.260360
C	3.826561	0.181270	0.468865
C	7.252737	1.319385	1.970728
C	2.417664	0.762316	0.382115
C	7.019769	1.525300	3.465570
C	1.686622	0.734434	1.714642
C	6.991391	0.232222	4.266810
C	-0.836460	0.113316	0.854208
C	-2.888401	-0.279443	-0.173494
C	-2.572630	-0.552876	-1.514920
C	-1.371331	-0.012538	-2.178698
C	-1.057540	1.343534	-2.109587
C	-0.533644	-0.875680	-2.882545
C	-4.027908	-0.810597	0.361924
C	0.086654	1.824507	-2.728549
C	0.612361	-0.391387	-3.492157
C	0.926962	0.958763	-3.413711
C	-4.776032	-1.608563	-0.497549
H	4.795910	2.035067	0.962289
H	4.454491	1.028412	2.353299
H	6.518132	0.347764	0.211946
H	6.234482	-0.565443	1.671141
H	3.774644	-0.844196	0.849591
H	4.221291	0.105642	-0.548774
H	7.287836	2.297575	1.480062
H	8.243268	0.875412	1.827269
H	2.465951	1.791851	0.017612
H	1.848824	0.195150	-0.356945
H	7.815604	2.167976	3.852483
H	6.089516	2.076688	3.629265
H	1.624334	-0.271833	2.129692
H	2.183352	1.358148	2.459285
H	6.926259	0.433339	5.337205
H	7.895066	-0.357714	4.099245
H	6.137703	-0.394912	4.004980
H	-1.712795	2.034363	-1.594555
H	-0.769739	-1.930361	-2.936120
H	-4.318486	-0.631141	1.388066
H	0.319334	2.879824	-2.676287
H	1.264205	-1.070769	-4.025654
H	1.824160	1.335014	-3.887695

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	1.719099
S2	C13	1.817928
S2	C15	1.743533
O3	C16	1.365800
O3	C15	1.355260
O4	C15	1.193630
N5	C17	1.321802
N5	N6	1.311653
N6	C25	1.308706
C7	H26	1.096073
C7	H27	1.093988
C7	C8	1.524503
C7	C9	1.524602
C8	H29	1.094646
C8	H28	1.094958
C8	C10	1.526665
C9	C11	1.526477
C9	H31	1.094130
C9	H30	1.095093
C10	C12	1.526836
C10	H32	1.094916
C10	H33	1.094917
C11	H34	1.093223
C11	H35	1.091543
C11	C13	1.520141
C12	H37	1.093707
C12	H36	1.093658
C12	C14	1.521460
C13	H38	1.090284
C13	H39	1.090987
C14	H40	1.091071
C14	H41	1.092122
C14	H42	1.091162
C16	C17	1.404956
C16	C21	1.366482
C17	C18	1.475021
C18	C19	1.393618
C18	C20	1.393605
C19	H43	1.082526
C19	C22	1.386949
C20	C23	1.385458
C20	H44	1.082111
C21	H45	1.081484
C21	C25	1.391091
C22	H46	1.081927
C22	C24	1.387472
C23	H47	1.082164
C23	C24	1.388536
C24	H48	1.082215

Solvation input


CPCM Dielectric	-0.02514212Eh
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	-1856.33220980	Eh
Nuclear Repulsion	2409.12957804	Eh
Electronic Energy	-4265.46178784	Eh
One Electron Energy	-7330.24769295	Eh
Two Electron Energy	3064.78590511	Eh
Potential Energy	-3706.94357786	Eh
Kinetic Energy	1850.61136806	Eh
Virial Ratio	2.00309133
Dispersion correction	-0.024458043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	88.08418	-86.08861	1.99556
y	17.18184	-15.46011	1.72172
z	18.68795	-17.19271	1.49524
μ [Debye]			7.70226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3322098	Eh
Final Single Point Energy	-1856.35666784
CPCM Dielectric	-0.02514212	Eh
Nuclear Repulsion	2409.12957804	Eh
Dispersion correction	-0.024458043	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License