pyridate_CONF128_octanol

Title:	pyridate_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375810
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_CONF128_octanol
Cl	-6.351574	-1.789800	-0.757989
S	0.655786	-2.039248	1.697339
O	-1.621181	-1.328746	0.921654
O	-0.295782	-1.969492	-0.782760
N	-3.446847	0.546920	-1.577148
N	-4.607846	-0.061700	-1.557424
C	4.198327	0.868852	0.670915
C	4.584830	1.909327	1.715031
C	3.395302	-0.284399	1.259076
C	5.236035	3.163758	1.139099
C	2.894895	-1.259855	0.202748
C	6.542595	2.935411	0.383729
C	2.163555	-2.463803	0.772282
C	7.644599	2.320420	1.234683
C	-0.461639	-1.780972	0.384152
C	-2.613900	-0.917459	0.080922
C	-2.454073	0.175608	-0.785879
C	-1.204133	0.949766	-0.899313
C	-0.543953	1.434449	0.228381
C	-0.689297	1.219845	-2.165921
C	-3.818447	-1.563121	0.118860
C	0.616742	2.181371	0.085477
C	0.475088	1.957763	-2.302723
C	1.129298	2.442323	-1.177783
C	-4.793906	-1.063494	-0.735819
H	5.092852	0.472495	0.180128
H	3.610833	1.351188	-0.117954
H	5.242475	1.452502	2.461603
H	3.684919	2.210201	2.261782
H	2.543743	0.120734	1.815123
H	4.008642	-0.821622	1.990844
H	5.419266	3.871282	1.954512
H	4.521766	3.656013	0.470612
H	2.254381	-0.739331	-0.514446
H	3.742631	-1.648653	-0.370461
H	6.363735	2.306525	-0.493204
H	6.888226	3.896040	-0.008354
H	1.902339	-3.189005	0.001847
H	2.784936	-2.986415	1.502222
H	7.840251	2.920871	2.126055
H	8.579902	2.249862	0.676961
H	7.393750	1.312059	1.568729
H	-0.945699	1.262223	1.218846
H	-1.195500	0.841816	-3.044915
H	-3.994431	-2.409504	0.768826
H	1.116489	2.566782	0.964823
H	0.871503	2.155835	-3.290107
H	2.036077	3.023280	-1.286268

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	1.718820
S2	C13	1.819160
S2	C15	1.743504
O3	C16	1.364360
O3	C15	1.355712
O4	C15	1.193621
N5	C17	1.322717
N5	N6	1.311002
N6	C25	1.308910
C7	C9	1.523407
C7	H27	1.095496
C7	H26	1.094598
C7	C8	1.523861
C8	H28	1.094786
C8	C10	1.526225
C8	H29	1.095126
C9	H31	1.095572
C9	H30	1.094748
C9	C11	1.522416
C10	H32	1.095017
C10	C12	1.526377
C10	H33	1.095158
C11	C13	1.519447
C11	H34	1.093422
C11	H35	1.094709
C12	H37	1.093617
C12	H36	1.093846
C12	C14	1.522087
C13	H39	1.091810
C13	H38	1.089827
C14	H40	1.092413
C14	H41	1.091249
C14	H42	1.091469
C16	C21	1.367206
C16	C17	1.404167
C17	C18	1.474631
C18	C19	1.393718
C18	C20	1.393662
C19	C22	1.387634
C19	H43	1.082628
C20	C23	1.385291
C20	H44	1.082487
C21	H45	1.081568
C21	C25	1.389829
C22	C24	1.388033
C22	H46	1.082376
C23	C24	1.388625
C23	H47	1.082268
C24	H48	1.082372

Solvation input


CPCM Dielectric	-0.02517529Eh
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	-1856.33220325	Eh
Nuclear Repulsion	2465.65636980	Eh
Electronic Energy	-4321.98857305	Eh
One Electron Energy	-7443.26097683	Eh
Two Electron Energy	3121.27240379	Eh
Potential Energy	-3706.94075172	Eh
Kinetic Energy	1850.60854847	Eh
Virial Ratio	2.00309285
Dispersion correction	-0.026366072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.23215	-80.85238	2.37978
y	25.02242	-25.75270	-0.73028
z	11.15866	-9.51343	1.64523
μ [Debye]			7.58437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33220325	Eh
Final Single Point Energy	-1856.35856932
CPCM Dielectric	-0.02517529	Eh
Nuclear Repulsion	2465.6563698	Eh
Dispersion correction	-0.026366072	Eh

Report data

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