pyridate_CONF230_octanol

Title:	pyridate_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375750
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_CONF230_octanol
Cl	-5.663831	-0.552438	-2.133628
S	0.927844	-3.135734	0.083067
O	-1.316927	-1.999542	-0.034204
O	0.312173	-0.800834	-1.020863
N	-3.069416	1.167485	0.074916
N	-4.112302	0.907886	-0.676203
C	3.879544	0.490565	-0.359973
C	5.062983	1.400645	-0.658553
C	4.239155	-0.674393	0.555099
C	4.728824	2.564889	-1.588205
C	3.030016	-1.529253	0.925088
C	3.608583	3.482937	-1.101761
C	2.582456	-2.440960	-0.209437
C	3.860427	4.090480	0.270807
C	-0.039583	-1.771682	-0.421891
C	-2.245541	-1.023806	-0.255218
C	-2.148494	0.251797	0.325259
C	-1.041739	0.658243	1.211591
C	-0.662020	-0.129499	2.296261
C	-0.373561	1.855562	0.964159
C	-3.328133	-1.315481	-1.037768
C	0.379874	0.275861	3.117990
C	0.672700	2.251213	1.782181
C	1.053978	1.460635	2.858743
C	-4.249046	-0.286035	-1.195007
H	3.462203	0.120824	-1.302636
H	3.079508	1.065356	0.117767
H	5.866462	0.811011	-1.111728
H	5.472039	1.781789	0.283018
H	4.676808	-0.277366	1.475862
H	5.015949	-1.294693	0.094889
H	4.458784	2.169209	-2.572599
H	5.633620	3.161839	-1.742571
H	3.252146	-2.145534	1.799049
H	2.213492	-0.864996	1.219133
H	3.480698	4.287845	-1.830942
H	2.657681	2.942270	-1.091549
H	2.577354	-1.946703	-1.180426
H	3.240765	-3.306411	-0.299731
H	3.881717	3.334485	1.057873
H	3.081724	4.808407	0.533729
H	4.815170	4.620703	0.302475
H	-1.188688	-1.048911	2.519651
H	-0.661592	2.469356	0.120164
H	-3.452585	-2.282529	-1.506422
H	0.664801	-0.338681	3.961966
H	1.192908	3.178013	1.576916
H	1.873030	1.769727	3.495263

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	C15	1.746864
S2	C13	1.818244
O3	C16	1.365003
O3	C15	1.354189
O4	C15	1.193753
N5	C17	1.322593
N5	N6	1.311176
N6	C25	1.308932
C7	C8	1.522473
C7	H26	1.095215
C7	C9	1.524403
C7	H27	1.094841
C8	H29	1.095059
C8	C10	1.526885
C8	H28	1.094812
C9	H31	1.095433
C9	H30	1.094064
C9	C11	1.526334
C10	H32	1.094767
C10	H33	1.094913
C10	C12	1.527868
C11	H34	1.092223
C11	C13	1.522717
C11	H35	1.092891
C12	H37	1.093910
C12	H36	1.093589
C12	C14	1.521998
C13	H38	1.089558
C13	H39	1.091114
C14	H40	1.091538
C14	H41	1.091295
C14	H42	1.092554
C16	C21	1.367284
C16	C17	1.404825
C17	C18	1.475022
C18	C19	1.393281
C18	C20	1.393290
C19	C22	1.387479
C19	H43	1.082867
C20	H44	1.082604
C20	C23	1.385771
C21	H45	1.081807
C21	C25	1.390167
C22	C24	1.387557
C22	H46	1.082193
C23	C24	1.389018
C23	H47	1.082455
C24	H48	1.082378

Solvation input


CPCM Dielectric	-0.02491807Eh
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	-1856.33058884	Eh
Nuclear Repulsion	2524.12412978	Eh
Electronic Energy	-4380.45471861	Eh
One Electron Energy	-7560.45935719	Eh
Two Electron Energy	3180.00463857	Eh
Potential Energy	-3706.93876715	Eh
Kinetic Energy	1850.60817831	Eh
Virial Ratio	2.00309218
Dispersion correction	-0.027848765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	68.43458	-66.26100	2.17358
y	22.24508	-24.10530	-1.86023
z	8.52826	-7.96925	0.55901
μ [Debye]			7.40941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33058884	Eh
Final Single Point Energy	-1856.3584376
CPCM Dielectric	-0.02491807	Eh
Nuclear Repulsion	2524.12412978	Eh
Dispersion correction	-0.027848765	Eh

Report data

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