pyridate_CONF151_octanol

Title:	pyridate_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375795
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_CONF151_octanol
Cl	-6.086181	-2.131563	-0.819611
S	1.015485	-1.524326	1.411364
O	-1.184940	-1.487809	0.194700
O	-1.134199	-0.052900	1.927495
N	-3.639692	0.774140	-1.195785
N	-4.715431	0.023656	-1.189210
C	4.532013	0.420275	1.827391
C	5.718668	0.656773	0.897494
C	3.209329	0.953997	1.287584
C	5.625134	-0.064120	-0.442317
C	2.065386	0.917544	2.293513
C	6.879034	0.101177	-1.292385
C	1.651239	-0.471982	2.752295
C	6.794556	-0.620148	-2.628618
C	-0.593755	-0.872929	1.248818
C	-2.370440	-0.986512	-0.257688
C	-2.474387	0.317180	-0.770684
C	-1.329941	1.244313	-0.847665
C	-0.118544	0.845658	-1.410474
C	-1.466864	2.542813	-0.360994
C	-3.478085	-1.787304	-0.249814
C	0.942296	1.736794	-1.479645
C	-0.400609	3.425772	-0.422953
C	0.806888	3.024207	-0.979612
C	-4.637270	-1.208493	-0.755103
H	4.739238	0.897974	2.790853
H	4.453228	-0.652442	2.033743
H	6.632501	0.335261	1.407720
H	5.833538	1.732614	0.724001
H	2.918773	0.407418	0.385949
H	3.348196	1.993063	0.972734
H	4.761038	0.300817	-1.007379
H	5.444086	-1.131096	-0.267419
H	2.353401	1.473338	3.191884
H	1.197783	1.438797	1.882487
H	7.061704	1.166655	-1.464634
H	7.745728	-0.267131	-0.734355
H	2.494059	-1.031942	3.160290
H	0.898547	-0.429015	3.539229
H	6.654682	-1.694736	-2.493344
H	7.702694	-0.480743	-3.217421
H	5.957715	-0.254044	-3.227248
H	-0.004196	-0.148944	-1.822424
H	-2.403704	2.856828	0.081142
H	-3.452118	-2.799250	0.131463
H	1.876081	1.422769	-1.927657
H	-0.512341	4.429458	-0.033879
H	1.638831	3.714995	-1.027425

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	1.719175
S2	C13	1.819260
S2	C15	1.743672
O3	C15	1.356002
O3	C16	1.364318
O4	C15	1.193788
N5	C17	1.321915
N5	N6	1.311672
N6	C25	1.308720
C7	C9	1.525039
C7	H26	1.095170
C7	C8	1.526037
C7	H27	1.095221
C8	H28	1.094893
C8	H29	1.095778
C8	C10	1.524313
C9	H31	1.094565
C9	C11	1.523754
C9	H30	1.093671
C10	H32	1.095051
C10	H33	1.096269
C10	C12	1.523878
C11	C13	1.520783
C11	H34	1.094957
C11	H35	1.092420
C12	C14	1.520843
C12	H37	1.094626
C12	H36	1.094660
C13	H38	1.091037
C13	H39	1.089797
C14	H41	1.091255
C14	H42	1.092105
C14	H40	1.092064
C16	C17	1.404843
C16	C21	1.366824
C17	C18	1.474876
C18	C20	1.393449
C18	C19	1.393974
C19	C22	1.387188
C19	H43	1.082595
C20	H44	1.082478
C20	C23	1.385769
C21	H45	1.081703
C21	C25	1.390701
C22	C24	1.387732
C22	H46	1.082257
C23	H47	1.082242
C23	C24	1.388947
C24	H48	1.082406

Solvation input


CPCM Dielectric	-0.02497761Eh
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	-1856.33246916	Eh
Nuclear Repulsion	2470.30161320	Eh
Electronic Energy	-4326.63408235	Eh
One Electron Energy	-7452.56200056	Eh
Two Electron Energy	3125.92791821	Eh
Potential Energy	-3706.93792689	Eh
Kinetic Energy	1850.60545773	Eh
Virial Ratio	2.00309467
Dispersion correction	-0.025879549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.77235	-78.01610	2.75626
y	15.47009	-16.23684	-0.76674
z	3.92636	-2.92006	1.00630
μ [Debye]			7.70860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33246916	Eh
Final Single Point Energy	-1856.3583487
CPCM Dielectric	-0.02497761	Eh
Nuclear Repulsion	2470.3016132	Eh
Dispersion correction	-0.025879549	Eh

Report data

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