pyridate_CONF147_octanol

Title:	pyridate_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375797
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_CONF147_octanol
Cl	-6.236896	-0.751220	0.553594
S	0.805830	-3.042472	0.621753
O	-1.422855	-2.099957	-0.065649
O	-0.167993	-0.611783	1.064622
N	-3.235701	0.821462	-1.204024
N	-4.427243	0.589670	-0.709558
C	3.696028	0.734840	1.036511
C	4.842197	1.659752	1.424586
C	4.175948	-0.608709	0.499157
C	4.383418	3.046766	1.855025
C	3.041889	-1.518639	0.034143
C	5.539260	3.975316	2.207151
C	2.304529	-2.182987	1.187845
C	5.085499	5.372110	2.601518
C	-0.308110	-1.697849	0.590524
C	-2.421672	-1.193852	-0.274638
C	-2.235371	-0.027592	-1.034434
C	-0.949132	0.334765	-1.658899
C	-0.252170	-0.577424	-2.448084
C	-0.426437	1.611069	-1.459498
C	-3.659706	-1.456636	0.243714
C	0.957897	-0.216531	-3.022656
C	0.788406	1.962853	-2.026025
C	1.484351	1.049521	-2.807558
C	-4.638746	-0.509959	-0.031096
H	3.083553	1.220791	0.268608
H	3.037820	0.589045	1.899169
H	5.527250	1.756949	0.574929
H	5.424608	1.200401	2.230754
H	4.783371	-1.121198	1.253160
H	4.841486	-0.427960	-0.349941
H	3.709628	2.960880	2.714598
H	3.791061	3.497241	1.050639
H	2.342840	-0.933951	-0.569720
H	3.433676	-2.300294	-0.620565
H	6.121129	3.536023	3.023459
H	6.220475	4.042156	1.352932
H	2.918665	-2.956352	1.651953
H	2.023669	-1.485220	1.976021
H	5.933058	6.014639	2.845827
H	4.430739	5.347533	3.474944
H	4.532949	5.853973	1.792113
H	-0.658068	-1.563438	-2.636943
H	-0.961665	2.323836	-0.845031
H	-3.856067	-2.342188	0.833107
H	1.489795	-0.929463	-3.639025
H	1.193365	2.951881	-1.854582
H	2.434746	1.324108	-3.246850

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	1.718765
S2	C15	1.746382
S2	C13	1.818041
O3	C15	1.354589
O3	C16	1.364675
O4	C15	1.193290
N5	C17	1.322994
N5	N6	1.310724
N6	C25	1.309285
C7	C8	1.523078
C7	C9	1.524532
C7	H27	1.094839
C7	H26	1.095878
C8	H28	1.095747
C8	C10	1.523011
C8	H29	1.095497
C9	H30	1.095504
C9	H31	1.093882
C9	C11	1.526532
C10	C12	1.523866
C10	H33	1.095834
C10	H32	1.095552
C11	H34	1.093243
C11	H35	1.092302
C11	C13	1.521869
C12	C14	1.520677
C12	H36	1.094490
C12	H37	1.094629
C13	H39	1.089487
C13	H38	1.091170
C14	H40	1.091278
C14	H41	1.091873
C14	H42	1.092081
C16	C21	1.367652
C16	C17	1.404336
C17	C18	1.475015
C18	C19	1.393075
C18	C20	1.393529
C19	C22	1.387314
C19	H43	1.082887
C20	H44	1.082624
C20	C23	1.385838
C21	H45	1.081732
C21	C25	1.389330
C22	C24	1.387915
C22	H46	1.082173
C23	H47	1.082387
C23	C24	1.388996
C24	H48	1.082417

Solvation input


CPCM Dielectric	-0.02517206Eh
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	-1856.33265067	Eh
Nuclear Repulsion	2451.62532477	Eh
Electronic Energy	-4307.95797545	Eh
One Electron Energy	-7415.46535103	Eh
Two Electron Energy	3107.50737559	Eh
Potential Energy	-3706.94143838	Eh
Kinetic Energy	1850.60878771	Eh
Virial Ratio	2.00309296
Dispersion correction	-0.024870790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.56467	-73.17579	2.38889
y	27.95488	-29.71492	-1.76004
z	11.34091	-10.99462	0.34629
μ [Debye]			7.59331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33265067	Eh
Final Single Point Energy	-1856.35752146
CPCM Dielectric	-0.02517206	Eh
Nuclear Repulsion	2451.62532477	Eh
Dispersion correction	-0.024870790	Eh

Report data

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