pyridate_CONF142_octanol

Title:	pyridate_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375801
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_CONF142_octanol
Cl	-5.802241	-1.584579	-1.598770
S	0.876125	-2.641455	1.285254
O	-1.346435	-1.619568	0.772679
O	0.059632	-1.495652	-0.978483
N	-3.188391	1.074914	-0.784513
N	-4.251030	0.443932	-1.219830
C	3.687104	-0.141882	-0.030812
C	4.136177	1.299115	0.173307
C	3.728824	-0.960862	1.254558
C	4.021685	2.142260	-1.090589
C	3.627755	-2.465209	1.037976
C	4.383032	3.612317	-0.900513
C	2.382773	-2.938682	0.303323
C	5.831214	3.847461	-0.495230
C	-0.161669	-1.824065	0.148055
C	-2.314883	-0.935658	0.093822
C	-2.224230	0.446266	-0.130503
C	-1.088053	1.276888	0.309437
C	-0.546904	1.158158	1.589410
C	-0.580914	2.241738	-0.560384
C	-3.418109	-1.611790	-0.347022
C	0.481906	1.997969	1.990267
C	0.450702	3.073933	-0.157041
C	0.981601	2.956759	1.120618
C	-4.371593	-0.841117	-1.002374
H	4.325996	-0.613010	-0.786843
H	2.672721	-0.147073	-0.443373
H	5.169564	1.298386	0.533884
H	3.538318	1.756682	0.969216
H	2.936366	-0.622891	1.929813
H	4.669558	-0.765150	1.778083
H	2.995938	2.075997	-1.467729
H	4.657698	1.712765	-1.873127
H	4.482356	-2.802247	0.442935
H	3.708646	-2.984926	1.996475
H	4.182275	4.148524	-1.832367
H	3.719507	4.055159	-0.150229
H	2.267174	-2.448538	-0.662359
H	2.432451	-4.011661	0.120595
H	6.058897	4.913614	-0.445608
H	6.521580	3.399287	-1.213496
H	6.057737	3.424867	0.484754
H	-0.947257	0.442469	2.295494
H	-0.992453	2.338193	-1.556679
H	-3.532379	-2.677539	-0.201364
H	0.884916	1.909389	2.990710
H	0.837525	3.818457	-0.840716
H	1.781634	3.612704	1.438373

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	1.719063
S2	C13	1.822778
S2	C15	1.743090
O3	C16	1.366189
O3	C15	1.354860
O4	C15	1.194118
N5	C17	1.323833
N5	N6	1.310283
N6	C25	1.308883
C7	C8	1.523090
C7	H26	1.096233
C7	H27	1.095083
C7	C9	1.524679
C8	H29	1.095570
C8	C10	1.523626
C8	H28	1.094488
C9	H31	1.094240
C9	H30	1.094616
C9	C11	1.523215
C10	C12	1.525703
C10	H32	1.094889
C10	H33	1.096058
C11	C13	1.521142
C11	H35	1.093330
C11	H34	1.094537
C12	C14	1.522097
C12	H37	1.095126
C12	H36	1.093697
C13	H39	1.089560
C13	H38	1.089103
C14	H40	1.091322
C14	H42	1.090994
C14	H41	1.092415
C16	C17	1.402945
C16	C21	1.366969
C17	C18	1.474577
C18	C19	1.394729
C18	C20	1.394530
C19	C22	1.387234
C19	H43	1.082150
C20	C23	1.385448
C20	H44	1.082253
C21	H45	1.081709
C21	C25	1.390164
C22	H46	1.082197
C22	C24	1.387538
C23	H47	1.082294
C23	C24	1.388523
C24	H48	1.082259

Solvation input


CPCM Dielectric	-0.02460359Eh
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	-1856.33073168	Eh
Nuclear Repulsion	2508.21358677	Eh
Electronic Energy	-4364.54431845	Eh
One Electron Energy	-7528.63899058	Eh
Two Electron Energy	3164.09467213	Eh
Potential Energy	-3706.93993199	Eh
Kinetic Energy	1850.60920032	Eh
Virial Ratio	2.00309170
Dispersion correction	-0.027006742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	72.17577	-69.90503	2.27074
y	22.61087	-24.09113	-1.48026
z	5.57646	-4.23743	1.33903
μ [Debye]			7.68465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33073168	Eh
Final Single Point Energy	-1856.35773842
CPCM Dielectric	-0.02460359	Eh
Nuclear Repulsion	2508.21358677	Eh
Dispersion correction	-0.027006742	Eh

Report data

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