pyridate_CONF27_octanol

Title:	pyridate_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375738
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_CONF27_octanol
Cl	-5.776121	-0.019639	0.974577
S	1.000563	-2.985579	0.638988
O	-1.185685	-1.886400	0.060492
O	0.250924	-0.469628	1.054974
N	-2.802318	1.131917	-1.121374
N	-3.963857	1.051692	-0.519881
C	4.358781	0.344142	1.174001
C	3.573040	1.358438	0.350880
C	4.634227	-0.963243	0.432389
C	3.334375	2.691701	1.052930
C	3.385869	-1.726717	-0.006577
C	2.458012	2.594362	2.296777
C	2.582662	-2.262697	1.168330
C	2.137926	3.953829	2.898807
C	-0.001019	-1.555940	0.628653
C	-2.108266	-0.897720	-0.130358
C	-1.873529	0.200409	-0.974555
C	-0.617650	0.411704	-1.718396
C	-0.008124	-0.620872	-2.429128
C	-0.041673	1.681489	-1.726923
C	-3.318201	-1.005516	0.497477
C	1.166237	-0.384783	-3.129322
C	1.132276	1.911169	-2.425521
C	1.741733	0.877691	-3.124867
C	-4.220280	0.020929	0.245236
H	3.837060	0.134445	2.111519
H	5.317316	0.785779	1.463681
H	2.603179	0.940991	0.066915
H	4.106783	1.539406	-0.588244
H	5.252998	-1.612663	1.059438
H	5.230943	-0.749083	-0.459252
H	2.861540	3.379166	0.343357
H	4.294838	3.148508	1.317720
H	2.755840	-1.086013	-0.627086
H	3.680122	-2.565689	-0.641343
H	1.526007	2.079579	2.041070
H	2.947119	1.974725	3.053154
H	3.114139	-3.073785	1.669341
H	2.372738	-1.508036	1.925109
H	3.046770	4.489091	3.181694
H	1.522294	3.859301	3.794875
H	1.593324	4.584426	2.192980
H	-0.456222	-1.605528	-2.467644
H	-0.504943	2.488423	-1.174198
H	-3.547443	-1.832094	1.156513
H	1.628857	-1.191556	-3.682664
H	1.575621	2.898470	-2.418864
H	2.661698	1.057233	-3.666156

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	1.718786
S2	C15	1.745606
S2	C13	1.818186
O3	C16	1.365675
O3	C15	1.354786
O4	C15	1.193859
N5	N6	1.310497
N5	C17	1.323598
N6	C25	1.309057
C7	H27	1.094416
C7	H26	1.093209
C7	C9	1.528108
C7	C8	1.524373
C8	C10	1.525590
C8	H29	1.095256
C8	H28	1.093402
C9	H30	1.094447
C9	H31	1.094056
C9	C11	1.527737
C10	H33	1.096027
C10	C12	1.524678
C10	H32	1.095297
C11	H35	1.092422
C11	H34	1.092003
C11	C13	1.520797
C12	H37	1.093289
C12	C14	1.520870
C12	H36	1.094998
C13	H38	1.091487
C13	H39	1.089172
C14	H40	1.092029
C14	H41	1.091273
C14	H42	1.091987
C16	C21	1.367384
C16	C17	1.404869
C17	C18	1.474848
C18	C20	1.394337
C18	C19	1.393871
C19	C22	1.387492
C19	H43	1.082508
C20	C23	1.385261
C20	H44	1.082251
C21	C25	1.389590
C21	H45	1.081717
C22	C24	1.387464
C22	H46	1.082168
C23	C24	1.388740
C23	H47	1.082295
C24	H48	1.082388

Solvation input


CPCM Dielectric	-0.02433322Eh
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	-1856.33117073	Eh
Nuclear Repulsion	2553.74239076	Eh
Electronic Energy	-4410.07356149	Eh
One Electron Energy	-7619.88275709	Eh
Two Electron Energy	3209.80919559	Eh
Potential Energy	-3706.94082283	Eh
Kinetic Energy	1850.60965210	Eh
Virial Ratio	2.00309169
Dispersion correction	-0.028215991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.78666	-59.56417	2.22248
y	17.40466	-19.37173	-1.96707
z	7.70787	-7.40023	0.30764
μ [Debye]			7.58438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33117073	Eh
Final Single Point Energy	-1856.35938672
CPCM Dielectric	-0.02433322	Eh
Nuclear Repulsion	2553.74239076	Eh
Dispersion correction	-0.028215991	Eh

Report data

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