pyridate_CONF134_octanol

Title:	pyridate_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375806
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_CONF134_octanol
Cl	-5.766991	-0.152350	-2.052332
S	1.000508	-2.973902	-1.107613
O	-1.298060	-2.037295	-0.680936
O	0.210184	-0.439257	-1.162125
N	-3.232686	0.712118	0.667828
N	-4.278855	0.699814	-0.122257
C	3.629962	0.706624	0.018969
C	4.672404	1.814885	-0.023240
C	4.216714	-0.693221	0.158570
C	4.043220	3.202602	-0.041458
C	3.135284	-1.771560	0.203896
C	5.058052	4.335810	-0.108600
C	2.602361	-2.118172	-1.181119
C	4.407342	5.710814	-0.114240
C	-0.057169	-1.589363	-0.987429
C	-2.288515	-1.115031	-0.496932
C	-2.246987	-0.160009	0.532027
C	-1.126171	-0.033201	1.482564
C	-0.620803	-1.137485	2.165575
C	-0.565609	1.224279	1.700113
C	-3.372942	-1.146242	-1.329457
C	0.435673	-0.981452	3.052333
C	0.495563	1.372689	2.578131
C	0.999906	0.269929	3.255568
C	-4.355161	-0.196925	-1.072944
H	3.007382	0.767676	-0.879735
H	2.954194	0.882592	0.862828
H	5.309434	1.687841	-0.905382
H	5.334986	1.728205	0.845285
H	4.802472	-0.742824	1.080961
H	4.919677	-0.896950	-0.656605
H	3.422286	3.326388	0.853187
H	3.359399	3.279022	-0.894403
H	3.518171	-2.682898	0.667729
H	2.322459	-1.420634	0.845479
H	5.744585	4.260857	0.740731
H	5.673609	4.219424	-1.006119
H	2.489940	-1.246798	-1.825340
H	3.271586	-2.807057	-1.698498
H	5.151192	6.507609	-0.165024
H	3.815085	5.874350	0.788609
H	3.739718	5.831702	-0.969848
H	-1.060358	-2.117782	2.029991
H	-0.948421	2.085132	1.167050
H	-3.452242	-1.859766	-2.138790
H	0.818010	-1.842479	3.584986
H	0.932790	2.351154	2.730107
H	1.830702	0.386881	3.939529

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	1.718852
S2	C15	1.746446
S2	C13	1.817584
O3	C16	1.365807
O3	C15	1.354397
O4	C15	1.193625
N5	C17	1.323121
N5	N6	1.311051
N6	C25	1.309110
C7	C9	1.524248
C7	H27	1.095320
C7	H26	1.094990
C7	C8	1.522074
C8	H29	1.095839
C8	C10	1.523799
C8	H28	1.095501
C9	H30	1.093791
C9	C11	1.527861
C9	H31	1.095524
C10	C12	1.522679
C10	H32	1.096025
C10	H33	1.095886
C11	H34	1.091916
C11	C13	1.523947
C11	H35	1.093372
C12	H36	1.094673
C12	C14	1.521214
C12	H37	1.094530
C13	H38	1.089473
C13	H39	1.090920
C14	H40	1.091226
C14	H42	1.091971
C14	H41	1.092085
C16	C21	1.367499
C16	C17	1.404474
C17	C18	1.475069
C18	C20	1.393848
C18	C19	1.393321
C19	C22	1.388102
C19	H43	1.082854
C20	C23	1.385290
C20	H44	1.082483
C21	C25	1.389876
C21	H45	1.081862
C22	H46	1.082251
C22	C24	1.387666
C23	H47	1.082431
C23	C24	1.389015
C24	H48	1.082452

Solvation input


CPCM Dielectric	-0.02496368Eh
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	-1856.33189726	Eh
Nuclear Repulsion	2477.55635427	Eh
Electronic Energy	-4333.88825154	Eh
One Electron Energy	-7467.41880528	Eh
Two Electron Energy	3133.53055374	Eh
Potential Energy	-3706.93887239	Eh
Kinetic Energy	1850.60697513	Eh
Virial Ratio	2.00309354
Dispersion correction	-0.025638366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.39325	-68.04945	2.34380
y	26.14875	-27.95025	-1.80150
z	11.38640	-11.64352	-0.25712
μ [Debye]			7.54230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33189726	Eh
Final Single Point Energy	-1856.35753563
CPCM Dielectric	-0.02496368	Eh
Nuclear Repulsion	2477.55635427	Eh
Dispersion correction	-0.025638366	Eh

Report data

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