pyridate_CONF456_octanol

Title:	pyridate_CONF456_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375677
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_CONF456_octanol
Cl	-6.042634	-0.391156	1.126795
S	1.105599	-2.135365	-0.062658
O	-1.370387	-1.753256	-0.208823
O	-0.206142	0.172957	-0.151754
N	-3.891456	0.139387	-1.982253
N	-4.865093	0.158462	-1.104025
C	4.213202	1.107854	2.823186
C	5.431307	2.022284	2.858953
C	3.951405	0.510057	1.446766
C	5.694620	2.612846	4.238203
C	2.731142	-0.403990	1.424603
C	6.911217	3.528990	4.285150
C	2.502111	-0.979253	0.038327
C	7.170671	4.096205	5.672516
C	-0.231066	-1.020426	-0.147658
C	-2.536643	-1.105387	-0.497936
C	-2.747474	-0.475764	-1.735521
C	-1.727167	-0.428142	-2.799482
C	-1.044033	-1.574279	-3.201403
C	-1.447969	0.788449	-3.419308
C	-3.541514	-1.101673	0.428815
C	-0.086393	-1.497645	-4.202016
C	-0.486224	0.860648	-4.413936
C	0.199272	-0.281479	-4.805265
C	-4.706779	-0.446783	0.045322
H	3.329595	1.667318	3.148556
H	4.345177	0.299122	3.549948
H	5.297734	2.833557	2.135095
H	6.314104	1.463840	2.528666
H	4.832611	-0.052053	1.119820
H	3.815648	1.316686	0.718861
H	5.826632	1.799912	4.960775
H	4.810946	3.169842	4.569005
H	2.868435	-1.220843	2.137914
H	1.849448	0.153489	1.749397
H	7.794123	2.978454	3.945436
H	6.774726	4.350287	3.574698
H	2.360227	-0.202267	-0.713721
H	3.360188	-1.575555	-0.279051
H	6.317100	4.675182	6.031249
H	8.039775	4.755903	5.681550
H	7.355115	3.301932	6.398686
H	-1.270988	-2.535384	-2.758327
H	-1.972135	1.683351	-3.110958
H	-3.429768	-1.570468	1.397129
H	0.434366	-2.393795	-4.511917
H	-0.269169	1.812002	-4.881635
H	0.952188	-0.223351	-5.580601

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	1.719647
S2	C15	1.742695
S2	C13	1.815775
O3	C15	1.356036
O3	C16	1.365091
O4	C15	1.193650
N5	N6	1.311342
N5	C17	1.322113
N6	C25	1.308581
C7	C9	1.523296
C7	H27	1.095284
C7	H26	1.095275
C7	C8	1.523562
C8	C10	1.523295
C8	H28	1.095434
C8	H29	1.095573
C9	H31	1.094955
C9	H30	1.095165
C9	C11	1.524800
C10	H32	1.095627
C10	C12	1.523690
C10	H33	1.095698
C11	C13	1.518270
C11	H34	1.093120
C11	H35	1.092547
C12	C14	1.521129
C12	H37	1.094486
C12	H36	1.094540
C13	H38	1.090603
C13	H39	1.092063
C14	H41	1.091158
C14	H42	1.091885
C14	H40	1.092011
C16	C17	1.404454
C16	C21	1.366985
C17	C18	1.474892
C18	C20	1.393639
C18	C19	1.393500
C19	C22	1.387146
C19	H43	1.082381
C20	H44	1.081979
C20	C23	1.385443
C21	H45	1.081614
C21	C25	1.390608
C22	H46	1.081810
C22	C24	1.387290
C23	H47	1.082095
C23	C24	1.388343
C24	H48	1.082316

Solvation input


CPCM Dielectric	-0.02525480Eh
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	-1856.33592647	Eh
Nuclear Repulsion	2335.97934937	Eh
Electronic Energy	-4192.31527583	Eh
One Electron Energy	-7184.11344705	Eh
Two Electron Energy	2991.79817121	Eh
Potential Energy	-3706.94830558	Eh
Kinetic Energy	1850.61237912	Eh
Virial Ratio	2.00309279
Dispersion correction	-0.021476518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.97732	-80.25323	2.72409
y	25.52807	-26.73555	-1.20748
z	28.44694	-27.79061	0.65633
μ [Debye]			7.75538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33592647	Eh
Final Single Point Energy	-1856.35740298
CPCM Dielectric	-0.0252548	Eh
Nuclear Repulsion	2335.97934937	Eh
Dispersion correction	-0.021476518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License