pyridate_CONF14_octanol

Title:	pyridate_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375803
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_CONF14_octanol
Cl	-6.290215	-0.957486	0.291508
S	0.832731	-3.104204	0.123519
O	-1.418804	-2.092518	-0.338844
O	-0.354828	-1.080593	1.366910
N	-3.190924	1.041415	-0.694809
N	-4.413497	0.681225	-0.387583
C	4.915461	0.191943	1.087047
C	4.189219	1.526341	1.212084
C	4.117087	-1.008459	1.591128
C	4.987975	2.692661	0.643332
C	2.917167	-1.347666	0.711686
C	4.280620	4.034349	0.786272
C	2.181068	-2.575722	1.221204
C	5.074859	5.190747	0.198748
C	-0.376906	-1.910064	0.508842
C	-2.418024	-1.163479	-0.341319
C	-2.191408	0.174953	-0.702156
C	-0.867066	0.706205	-1.076280
C	-0.043015	0.040926	-1.982717
C	-0.442061	1.913837	-0.524239
C	-3.686627	-1.560080	-0.022521
C	1.191942	0.575239	-2.322110
C	0.792406	2.441684	-0.864734
C	1.614205	1.772673	-1.762673
C	-4.657898	-0.567489	-0.080518
H	5.856462	0.249502	1.643017
H	5.194846	0.022538	0.041169
H	3.964763	1.716304	2.267625
H	3.222117	1.479542	0.702161
H	3.782915	-0.821579	2.617333
H	4.776490	-1.880499	1.639451
H	5.196363	2.505100	-0.416200
H	5.965032	2.744017	1.137062
H	2.230444	-0.500435	0.665846
H	3.258896	-1.530474	-0.310807
H	3.301231	3.982001	0.299782
H	4.079850	4.228732	1.844517
H	2.845478	-3.441730	1.258765
H	1.782696	-2.436201	2.226748
H	6.045193	5.297657	0.688187
H	4.546591	6.138950	0.311152
H	5.260962	5.045029	-0.867479
H	-0.366637	-0.879580	-2.451417
H	-1.074210	2.435454	0.182692
H	-3.913100	-2.578548	0.262546
H	1.822350	0.054563	-3.031025
H	1.115631	3.376005	-0.424219
H	2.579427	2.185504	-2.027075

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	1.719000
S2	C13	1.817201
S2	C15	1.742890
O3	C16	1.364390
O3	C15	1.355512
O4	C15	1.193646
N5	C17	1.322816
N5	N6	1.311034
N6	C25	1.308934
C7	C8	1.524362
C7	H27	1.095726
C7	C9	1.527241
C7	H26	1.094486
C8	H28	1.095734
C8	H29	1.094302
C8	C10	1.523743
C9	H31	1.094350
C9	H30	1.095304
C9	C11	1.525873
C10	H33	1.095923
C10	C12	1.523453
C10	H32	1.095999
C11	H34	1.091554
C11	H35	1.093476
C11	C13	1.519728
C12	H37	1.094521
C12	C14	1.520939
C12	H36	1.094813
C13	H39	1.090543
C13	H38	1.092164
C14	H41	1.091234
C14	H42	1.092112
C14	H40	1.092029
C16	C21	1.366850
C16	C17	1.404620
C17	C18	1.475154
C18	C19	1.394017
C18	C20	1.394186
C19	C22	1.387731
C19	H43	1.082470
C20	H44	1.082335
C20	C23	1.385088
C21	H45	1.081587
C21	C25	1.389952
C22	C24	1.387488
C22	H46	1.082164
C23	C24	1.388965
C23	H47	1.082351
C24	H48	1.082585

Solvation input


CPCM Dielectric	-0.02508132Eh
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	-1856.33381457	Eh
Nuclear Repulsion	2480.17702437	Eh
Electronic Energy	-4336.51083893	Eh
One Electron Energy	-7472.41548788	Eh
Two Electron Energy	3135.90464895	Eh
Potential Energy	-3706.93822012	Eh
Kinetic Energy	1850.60440555	Eh
Virial Ratio	2.00309597
Dispersion correction	-0.026373793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.40398	-73.00933	2.39465
y	26.97330	-28.74340	-1.77010
z	7.18929	-7.14011	0.04918
μ [Debye]			7.57013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33381457	Eh
Final Single Point Energy	-1856.36018836
CPCM Dielectric	-0.02508132	Eh
Nuclear Repulsion	2480.17702437	Eh
Dispersion correction	-0.026373793	Eh

Report data

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