pyridate_CONF309_octanol

Title:	pyridate_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375724
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_CONF309_octanol
Cl	-6.257607	-0.889411	0.400160
S	0.877934	-2.955795	0.329689
O	-1.379864	-2.005794	-0.211702
O	-0.297850	-0.808839	1.359779
N	-3.216744	1.043464	-0.862436
N	-4.425195	0.699151	-0.488868
C	5.244410	0.045415	0.982335
C	4.748691	1.349666	0.363920
C	4.185383	-0.814947	1.666830
C	4.053896	2.284771	1.348246
C	3.055659	-1.255510	0.741414
C	3.812880	3.688652	0.795751
C	2.218022	-2.343762	1.392414
C	5.079000	4.521763	0.654161
C	-0.330237	-1.728607	0.599720
C	-2.395729	-1.098129	-0.291482
C	-2.201790	0.197319	-0.798576
C	-0.894094	0.703949	-1.254522
C	-0.077855	-0.043818	-2.101866
C	-0.475501	1.966628	-0.838793
C	-3.649739	-1.478194	0.097394
C	1.143644	0.465171	-2.518247
C	0.746142	2.469378	-1.255503
C	1.560300	1.718914	-2.093733
C	-4.639781	-0.512586	-0.042441
H	6.024862	0.278957	1.713521
H	5.731180	-0.551018	0.203918
H	4.068970	1.139963	-0.468925
H	5.611044	1.854324	-0.081632
H	3.764753	-0.288049	2.528434
H	4.681653	-1.702478	2.072632
H	4.645962	2.359833	2.267938
H	3.093900	1.850074	1.642857
H	2.422804	-0.403199	0.481596
H	3.470388	-1.636782	-0.196205
H	3.314057	3.616293	-0.175907
H	3.115182	4.215677	1.452368
H	2.825299	-3.228617	1.593592
H	1.792131	-2.027890	2.345277
H	5.585563	4.636372	1.614926
H	4.853463	5.523216	0.283672
H	5.792076	4.076404	-0.041504
H	-0.398903	-1.011054	-2.466631
H	-1.102343	2.551456	-0.178045
H	-3.852048	-2.463937	0.493965
H	1.767091	-0.118868	-3.182565
H	1.063027	3.449162	-0.922915
H	2.514337	2.113072	-2.419313

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	1.719085
S2	C13	1.816536
S2	C15	1.743154
O3	C16	1.364625
O3	C15	1.355343
O4	C15	1.193613
N5	C17	1.322940
N5	N6	1.310900
N6	C25	1.309065
C7	C9	1.526530
C7	H26	1.094660
C7	C8	1.526186
C7	H27	1.094811
C8	H28	1.095275
C8	H29	1.094006
C8	C10	1.525142
C9	H31	1.094838
C9	H30	1.094035
C9	C11	1.525374
C10	H33	1.094235
C10	H32	1.096362
C10	C12	1.527816
C11	H34	1.092907
C11	H35	1.093845
C11	C13	1.519779
C12	C14	1.522229
C12	H37	1.093473
C12	H36	1.094614
C13	H39	1.090461
C13	H38	1.091891
C14	H40	1.092159
C14	H41	1.091346
C14	H42	1.091225
C16	C21	1.366827
C16	C17	1.404615
C17	C18	1.474663
C18	C19	1.394056
C18	C20	1.393703
C19	C22	1.387264
C19	H43	1.082437
C20	H44	1.082378
C20	C23	1.385213
C21	C25	1.390013
C21	H45	1.081613
C22	H46	1.082177
C22	C24	1.387691
C23	H47	1.082131
C23	C24	1.388769
C24	H48	1.082381

Solvation input


CPCM Dielectric	-0.02496955Eh
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	-1856.33139104	Eh
Nuclear Repulsion	2495.65162269	Eh
Electronic Energy	-4351.98301373	Eh
One Electron Energy	-7503.39694873	Eh
Two Electron Energy	3151.41393499	Eh
Potential Energy	-3706.93543170	Eh
Kinetic Energy	1850.60404065	Eh
Virial Ratio	2.00309485
Dispersion correction	-0.026825814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.81136	-72.40559	2.40577
y	24.02194	-25.76665	-1.74471
z	7.37911	-7.16744	0.21166
μ [Debye]			7.57291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33139104	Eh
Final Single Point Energy	-1856.35821686
CPCM Dielectric	-0.02496955	Eh
Nuclear Repulsion	2495.65162269	Eh
Dispersion correction	-0.026825814	Eh

Report data

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