pyridate_CONF152_octanol

Title:	pyridate_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375794
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_CONF152_octanol
Cl	-5.220541	-1.008307	-2.530928
S	0.199788	-2.126035	-0.946350
O	-1.700636	-2.295653	0.847206
O	0.189439	-3.226275	1.462745
N	-2.715537	0.936823	-0.404399
N	-3.660940	0.602537	-1.248984
C	3.841103	0.704050	0.018555
C	3.943557	2.056977	-0.673126
C	2.953692	-0.276841	-0.735545
C	4.763217	3.076799	0.105525
C	2.786022	-1.604923	-0.011988
C	4.870499	4.423346	-0.598851
C	1.945284	-2.612308	-0.777596
C	5.664950	5.449199	0.194174
C	-0.401305	-2.615133	0.626595
C	-2.340343	-1.336051	0.121367
C	-2.050093	0.029457	0.291777
C	-0.991794	0.533325	1.187456
C	-0.805839	0.017888	2.470183
C	-0.172366	1.573042	0.745739
C	-3.327708	-1.704732	-0.749972
C	0.197000	0.521288	3.285552
C	0.825977	2.073498	1.565301
C	1.018746	1.543921	2.834820
C	-3.962590	-0.660662	-1.412761
H	3.448949	0.842298	1.031829
H	4.842445	0.276315	0.138099
H	2.935627	2.454934	-0.836846
H	4.378839	1.922834	-1.669605
H	3.372943	-0.458155	-1.731124
H	1.972110	0.180942	-0.896581
H	5.768786	2.679776	0.284063
H	4.315866	3.221191	1.095669
H	3.767218	-2.064647	0.144008
H	2.363513	-1.442466	0.983423
H	5.333590	4.282100	-1.580550
H	3.865529	4.812117	-0.792367
H	2.296422	-2.713188	-1.806621
H	1.979152	-3.605312	-0.331230
H	5.204704	5.645782	1.164811
H	5.730949	6.401548	-0.334600
H	6.685461	5.107187	0.379289
H	-1.453389	-0.757605	2.856668
H	-0.308193	1.984612	-0.245909
H	-3.588243	-2.741835	-0.912799
H	0.329623	0.113970	4.279226
H	1.458173	2.876747	1.209327
H	1.804194	1.931443	3.470921

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	1.718603
S2	C13	1.819806
S2	C15	1.753478
O3	C16	1.362682
O3	C15	1.356097
O4	C15	1.192317
N5	C17	1.323174
N5	N6	1.311052
N6	C25	1.309002
C7	C8	1.522935
C7	H27	1.095415
C7	H26	1.095272
C7	C9	1.522600
C8	C10	1.522556
C8	H28	1.095946
C8	H29	1.095644
C9	H31	1.094989
C9	C11	1.521660
C9	H30	1.095365
C10	H33	1.096064
C10	H32	1.095752
C10	C12	1.523432
C11	H34	1.094727
C11	H35	1.093503
C11	C13	1.519151
C12	H36	1.094594
C12	H37	1.094786
C12	C14	1.520663
C13	H38	1.091956
C13	H39	1.089241
C14	H42	1.092100
C14	H40	1.092066
C14	H41	1.091296
C16	C17	1.406377
C16	C21	1.367497
C17	C18	1.475168
C18	C20	1.395560
C18	C19	1.394863
C19	H43	1.081703
C19	C22	1.387056
C20	H44	1.082222
C20	C23	1.385217
C21	H45	1.081653
C21	C25	1.390125
C22	H46	1.082074
C22	C24	1.387157
C23	H47	1.082404
C23	C24	1.388989
C24	H48	1.082463

Solvation input


CPCM Dielectric	-0.02504823Eh
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	-1856.33007379	Eh
Nuclear Repulsion	2509.08993591	Eh
Electronic Energy	-4365.42000970	Eh
One Electron Energy	-7529.82470651	Eh
Two Electron Energy	3164.40469681	Eh
Potential Energy	-3706.93273986	Eh
Kinetic Energy	1850.60266607	Eh
Virial Ratio	2.00309489
Dispersion correction	-0.026755875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.32761	-67.63142	1.69619
y	30.64946	-31.54189	-0.89243
z	8.89758	-9.04066	-0.14309
μ [Debye]			4.88526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33007379	Eh
Final Single Point Energy	-1856.35682967
CPCM Dielectric	-0.02504823	Eh
Nuclear Repulsion	2509.08993591	Eh
Dispersion correction	-0.026755875	Eh

Report data

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