pyridate_CONF861_octanol

Title:	pyridate_CONF861_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375629
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_CONF861_octanol
Cl	-6.321670	-1.083479	0.768177
S	1.034975	-2.237821	0.157628
O	-1.427481	-1.863047	-0.173107
O	-0.367012	-0.020337	0.568035
N	-3.792041	0.447564	-1.645035
N	-4.879801	0.167241	-0.969231
C	3.542104	1.443426	1.946535
C	4.537978	2.426766	2.553902
C	3.645934	0.028425	2.510743
C	6.000996	2.087620	2.295103
C	2.470434	-0.873540	2.140155
C	6.958444	3.130814	2.858070
C	2.367086	-1.100695	0.641611
C	8.420727	2.794560	2.610718
C	-0.336470	-1.164405	0.229388
C	-2.578691	-1.176643	-0.429265
C	-2.654748	-0.191305	-1.428123
C	-1.504813	0.218057	-2.256024
C	-0.676131	-0.720622	-2.868281
C	-1.247071	1.576845	-2.430952
C	-3.704956	-1.489752	0.280357
C	0.406649	-0.301783	-3.628013
C	-0.163375	1.989923	-3.188443
C	0.669959	1.051554	-3.783416
C	-4.846001	-0.770794	-0.057077
H	3.675962	1.427318	0.860103
H	2.527760	1.818503	2.119249
H	4.366809	2.491052	3.634453
H	4.331250	3.425840	2.156611
H	3.698121	0.081949	3.602757
H	4.578319	-0.443329	2.186354
H	6.165030	1.988231	1.215830
H	6.243165	1.112178	2.729284
H	2.585395	-1.839194	2.638209
H	1.543280	-0.434221	2.515621
H	6.729693	4.107566	2.419966
H	6.785859	3.235036	3.934030
H	2.234740	-0.177262	0.078444
H	3.272816	-1.577666	0.260275
H	8.691541	1.838620	3.063845
H	9.083464	3.553614	3.029650
H	8.638981	2.724191	1.542998
H	-0.880953	-1.779879	-2.778901
H	-1.885639	2.311803	-1.958148
H	-3.699671	-2.241428	1.058421
H	1.042769	-1.037920	-4.101866
H	0.034157	3.047138	-3.309395
H	1.519750	1.375351	-4.370378

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	1.719423
S2	C15	1.743053
S2	C13	1.817090
O3	C16	1.364570
O3	C15	1.356616
O4	C15	1.193527
N5	C17	1.322361
N5	N6	1.310921
N6	C25	1.308846
C7	H26	1.094766
C7	H27	1.095174
C7	C9	1.526872
C7	C8	1.525653
C8	H28	1.095911
C8	H29	1.094863
C8	C10	1.523948
C9	C11	1.527310
C9	H30	1.094570
C9	H31	1.094131
C10	H32	1.096182
C10	C12	1.523776
C10	H33	1.094827
C11	H34	1.092594
C11	C13	1.519182
C11	H35	1.092516
C12	C14	1.520698
C12	H37	1.094686
C12	H36	1.094672
C13	H38	1.089679
C13	H39	1.092367
C14	H40	1.092010
C14	H41	1.091278
C14	H42	1.092068
C16	C21	1.367506
C16	C17	1.405131
C17	C18	1.474906
C18	C20	1.394036
C18	C19	1.393804
C19	C22	1.387455
C19	H43	1.082574
C20	C23	1.385216
C20	H44	1.082347
C21	H45	1.081863
C21	C25	1.390232
C22	C24	1.387445
C22	H46	1.082166
C23	H47	1.082290
C23	C24	1.388875
C24	H48	1.082365

Solvation input


CPCM Dielectric	-0.02507787Eh
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	-1856.33275446	Eh
Nuclear Repulsion	2386.01026281	Eh
Electronic Energy	-4242.34301727	Eh
One Electron Energy	-7284.17460713	Eh
Two Electron Energy	3041.83158986	Eh
Potential Energy	-3706.93517277	Eh
Kinetic Energy	1850.60241831	Eh
Virial Ratio	2.00309647
Dispersion correction	-0.022671227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.81201	-82.13656	2.67545
y	24.89564	-26.14329	-1.24765
z	20.05645	-19.46915	0.58729
μ [Debye]			7.65058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33275446	Eh
Final Single Point Energy	-1856.35542569
CPCM Dielectric	-0.02507787	Eh
Nuclear Repulsion	2386.01026281	Eh
Dispersion correction	-0.022671227	Eh

Report data

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