pyridate_CONF3_octanol

Title:	pyridate_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375729
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_CONF3_octanol
Cl	-5.862501	-0.196480	0.931785
S	0.955904	-3.092456	0.447199
O	-1.237206	-1.960478	-0.018849
O	0.180271	-0.643982	1.130749
N	-2.848025	1.132659	-0.994753
N	-4.024866	0.996186	-0.434219
C	4.451588	0.086308	1.372941
C	3.618642	1.243869	0.835376
C	4.600769	-1.075269	0.391953
C	3.596280	2.451387	1.763423
C	3.290090	-1.700930	-0.078822
C	2.693235	3.570739	1.261402
C	2.537828	-2.414342	1.033069
C	2.674543	4.781452	2.181455
C	-0.059853	-1.680507	0.589556
C	-2.160691	-0.962691	-0.143710
C	-1.915005	0.199972	-0.892978
C	-0.639622	0.475246	-1.580664
C	-0.025375	-0.483894	-2.383685
C	-0.048434	1.729454	-1.436561
C	-3.383666	-1.125221	0.446157
C	1.169926	-0.191517	-3.024479
C	1.148096	2.014242	-2.074455
C	1.762326	1.053307	-2.866782
C	-4.289113	-0.089617	0.247578
H	4.020497	-0.264958	2.316059
H	5.452711	0.450486	1.624270
H	2.589535	0.914496	0.665951
H	4.005093	1.545018	-0.145199
H	5.232108	-1.850043	0.838124
H	5.139184	-0.721513	-0.492313
H	4.614526	2.834562	1.893034
H	3.261215	2.138042	2.758617
H	2.651295	-0.937197	-0.527065
H	3.502929	-2.421179	-0.872264
H	3.017289	3.878604	0.261917
H	1.675093	3.185696	1.144555
H	3.098343	-3.279467	1.392404
H	2.342210	-1.781613	1.897775
H	3.669719	5.218661	2.285237
H	2.327751	4.515570	3.182136
H	2.012408	5.561970	1.803165
H	-0.484887	-1.451983	-2.537232
H	-0.518242	2.479342	-0.813410
H	-3.622239	-2.001624	1.033661
H	1.636689	-0.940316	-3.650780
H	1.604049	2.987579	-1.948454
H	2.698768	1.276354	-3.361625

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	1.719043
S2	C15	1.745173
S2	C13	1.818122
O3	C16	1.365282
O3	C15	1.354511
O4	C15	1.193706
N5	N6	1.310640
N5	C17	1.323174
N6	C25	1.309061
C7	H27	1.094550
C7	H26	1.094851
C7	C9	1.527696
C7	C8	1.524048
C8	H29	1.096158
C8	H28	1.093733
C8	C10	1.523112
C9	H30	1.094501
C9	H31	1.094057
C9	C11	1.526748
C10	C12	1.523307
C10	H32	1.095649
C10	H33	1.095840
C11	H35	1.092524
C11	H34	1.091911
C11	C13	1.520249
C12	C14	1.520747
C12	H36	1.094880
C12	H37	1.094771
C13	H38	1.091668
C13	H39	1.089187
C14	H41	1.091934
C14	H40	1.091924
C14	H42	1.091208
C16	C21	1.367489
C16	C17	1.404831
C17	C18	1.474886
C18	C20	1.394025
C18	C19	1.393589
C19	C22	1.387388
C19	H43	1.082555
C20	C23	1.385531
C20	H44	1.082298
C21	C25	1.389872
C21	H45	1.081739
C22	H46	1.082045
C22	C24	1.387585
C23	H47	1.082199
C23	C24	1.388689
C24	H48	1.082378

Solvation input


CPCM Dielectric	-0.02461461Eh
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	-1856.33264923	Eh
Nuclear Repulsion	2534.06944669	Eh
Electronic Energy	-4390.40209591	Eh
One Electron Energy	-7580.46452353	Eh
Two Electron Energy	3190.06242762	Eh
Potential Energy	-3706.94159575	Eh
Kinetic Energy	1850.60894653	Eh
Virial Ratio	2.00309288
Dispersion correction	-0.027730317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	64.08901	-61.85077	2.23824
y	20.43907	-22.38638	-1.94732
z	6.86690	-6.71051	0.15639
μ [Debye]			7.55141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33264923	Eh
Final Single Point Energy	-1856.36037954
CPCM Dielectric	-0.02461461	Eh
Nuclear Repulsion	2534.06944669	Eh
Dispersion correction	-0.027730317	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License