pyridate_CONF225_octanol

Title:	pyridate_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375754
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_CONF225_octanol
Cl	-6.421816	-1.644264	-0.153266
S	0.662853	-0.641504	1.909627
O	-1.644801	-0.436644	0.931629
O	-0.426694	-2.046592	-0.062249
N	-3.454811	-0.379606	-2.198031
N	-4.631446	-0.823201	-1.823521
C	4.600063	0.342930	1.283310
C	5.195518	1.734890	1.455363
C	3.413071	0.321081	0.328032
C	6.415763	1.748395	2.368428
C	2.788029	-1.055855	0.136715
C	7.042124	3.126266	2.562494
C	2.096635	-1.621271	1.368156
C	6.141011	4.120137	3.282292
C	-0.523409	-1.176859	0.749846
C	-2.648595	-0.568973	0.016490
C	-2.469050	-0.219364	-1.332104
C	-1.197223	0.311876	-1.857206
C	-0.639179	-0.250439	-3.003084
C	-0.548223	1.371720	-1.226008
C	-3.870257	-1.020944	0.428854
C	0.561944	0.229863	-3.500538
C	0.647909	1.856503	-1.734482
C	1.209485	1.282097	-2.866062
C	-4.840490	-1.108919	-0.563620
H	4.304726	-0.036016	2.267331
H	5.370832	-0.342632	0.913943
H	4.423173	2.403222	1.848881
H	5.473588	2.137838	0.474810
H	3.738712	0.687349	-0.649994
H	2.650226	1.028482	0.670375
H	7.170466	1.069646	1.958047
H	6.142984	1.337508	3.347107
H	2.080410	-1.028614	-0.695242
H	3.563939	-1.772195	-0.152323
H	7.969592	3.012741	3.130825
H	7.333471	3.534657	1.589494
H	1.768905	-2.648771	1.212578
H	2.758637	-1.633736	2.235142
H	5.245185	4.359211	2.707267
H	6.662287	5.060515	3.469562
H	5.815471	3.729742	4.249357
H	-1.137162	-1.075714	-3.495824
H	-0.983059	1.841740	-0.353049
H	-4.062723	-1.300623	1.455858
H	0.993932	-0.219428	-4.385281
H	1.140239	2.686160	-1.244316
H	2.147876	1.655819	-3.255230

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	1.719179
S2	C13	1.819029
S2	C15	1.743248
O3	C16	1.364768
O3	C15	1.355907
O4	C15	1.193854
N5	C17	1.321829
N5	N6	1.312061
N6	C25	1.308696
C7	H27	1.095679
C7	H26	1.095044
C7	C9	1.523806
C7	C8	1.523720
C8	H29	1.095981
C8	H28	1.094551
C8	C10	1.524096
C9	H30	1.093951
C9	H31	1.095239
C9	C11	1.524215
C10	C12	1.525948
C10	H33	1.095924
C10	H32	1.094847
C11	C13	1.521239
C11	H35	1.094862
C11	H34	1.092529
C12	C14	1.522463
C12	H36	1.093657
C12	H37	1.094712
C13	H39	1.090902
C13	H38	1.089664
C14	H41	1.091380
C14	H40	1.091015
C14	H42	1.092520
C16	C21	1.366302
C16	C17	1.404695
C17	C18	1.474955
C18	C20	1.393873
C18	C19	1.393071
C19	C22	1.385946
C19	H43	1.082524
C20	C23	1.387189
C20	H44	1.082617
C21	H45	1.081666
C21	C25	1.390718
C22	C24	1.388908
C22	H46	1.082241
C23	H47	1.082119
C23	C24	1.387726
C24	H48	1.082450

Solvation input


CPCM Dielectric	-0.02505735Eh
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	-1856.33294927	Eh
Nuclear Repulsion	2436.93284557	Eh
Electronic Energy	-4293.26579485	Eh
One Electron Energy	-7385.85986809	Eh
Two Electron Energy	3092.59407325	Eh
Potential Energy	-3706.94255519	Eh
Kinetic Energy	1850.60960591	Eh
Virial Ratio	2.00309268
Dispersion correction	-0.025122702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.62675	-81.18555	2.44120
y	25.02555	-24.69393	0.33161
z	16.07464	-14.29958	1.77506
μ [Debye]			7.71814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33294927	Eh
Final Single Point Energy	-1856.35807198
CPCM Dielectric	-0.02505735	Eh
Nuclear Repulsion	2436.93284557	Eh
Dispersion correction	-0.025122702	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License