pyridate_CONF459_octanol

Title:	pyridate_CONF459_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375676
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_CONF459_octanol
Cl	-6.131042	-0.328066	0.936594
S	1.305446	-0.376419	0.374304
O	-1.162826	-0.821189	0.205521
O	-0.565704	1.112870	-0.779542
N	-3.917556	-0.797645	-2.137623
N	-4.939336	-0.622378	-1.334002
C	4.303504	1.691083	2.121067
C	4.861816	1.621735	3.536649
C	2.822543	2.049389	2.077610
C	6.347155	1.284463	3.575445
C	2.268495	2.246009	0.671044
C	6.915128	1.202018	4.986457
C	2.314409	1.015915	-0.220548
C	8.402401	0.882792	5.009161
C	-0.270245	0.126237	-0.175631
C	-2.427745	-0.748502	-0.301914
C	-2.681250	-0.880881	-1.677208
C	-1.613823	-1.084617	-2.673816
C	-1.585984	-0.285200	-3.815136
C	-0.637599	-2.063751	-2.496387
C	-3.479892	-0.576429	0.552860
C	-0.583809	-0.451039	-4.757249
C	0.359494	-2.230460	-3.446295
C	0.392780	-1.421550	-4.573113
C	-4.735066	-0.532928	-0.044510
H	4.475376	0.728712	1.627937
H	4.869101	2.431408	1.544172
H	4.303244	0.875171	4.111916
H	4.694245	2.579955	4.040769
H	2.664612	2.977987	2.633679
H	2.240605	1.285360	2.603441
H	6.903746	2.036680	3.005282
H	6.516672	0.331258	3.062051
H	1.243042	2.617439	0.725040
H	2.845089	3.024730	0.161269
H	6.738250	2.149300	5.505675
H	6.370272	0.440482	5.553158
H	2.003483	1.245040	-1.239644
H	3.322349	0.604438	-0.289324
H	8.611762	-0.075323	4.528623
H	8.785411	0.826671	6.029410
H	8.981711	1.645100	4.483995
H	-2.340145	0.478562	-3.955889
H	-0.661784	-2.714878	-1.631857
H	-3.342280	-0.469927	1.620271
H	-0.562846	0.181571	-5.635019
H	1.110112	-2.996896	-3.304192
H	1.176849	-1.548925	-5.308250

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	1.718512
S2	C15	1.742955
S2	C13	1.819464
O3	C16	1.364842
O3	C15	1.356316
O4	C15	1.193922
N5	N6	1.311701
N5	C17	1.321878
N6	C25	1.308632
C7	H27	1.095805
C7	C9	1.524309
C7	C8	1.523284
C7	H26	1.094932
C8	H29	1.095629
C8	H28	1.095579
C8	C10	1.523643
C9	H31	1.094939
C9	H30	1.093823
C9	C11	1.524486
C10	H33	1.095860
C10	C12	1.523268
C10	H32	1.095769
C11	H35	1.094869
C11	C13	1.519926
C11	H34	1.091984
C12	C14	1.521316
C12	H37	1.094511
C12	H36	1.094631
C13	H38	1.089830
C13	H39	1.090865
C14	H41	1.091217
C14	H40	1.092123
C14	H42	1.092022
C16	C21	1.366478
C16	C17	1.404714
C17	C18	1.474495
C18	C20	1.393986
C18	C19	1.393719
C19	C22	1.385436
C19	H43	1.082545
C20	C23	1.387196
C20	H44	1.082573
C21	H45	1.081502
C21	C25	1.390757
C22	H46	1.082181
C22	C24	1.389073
C23	C24	1.387502
C23	H47	1.082148
C24	H48	1.082319

Solvation input


CPCM Dielectric	-0.02524830Eh
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	-1856.33412195	Eh
Nuclear Repulsion	2363.88640919	Eh
Electronic Energy	-4220.22053114	Eh
One Electron Energy	-7239.83435349	Eh
Two Electron Energy	3019.61382235	Eh
Potential Energy	-3706.94320341	Eh
Kinetic Energy	1850.60908147	Eh
Virial Ratio	2.00309360
Dispersion correction	-0.022219963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.72627	-80.86850	2.85777
y	17.83979	-17.78328	0.05652
z	26.85467	-25.76496	1.08971
μ [Debye]			7.77537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33412195	Eh
Final Single Point Energy	-1856.35634191
CPCM Dielectric	-0.0252483	Eh
Nuclear Repulsion	2363.88640919	Eh
Dispersion correction	-0.022219963	Eh

Report data

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