pyridate_CONF261_octanol

Title:	pyridate_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375740
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_CONF261_octanol
Cl	-6.018702	-2.018041	-1.109735
S	1.156468	-1.922416	0.924469
O	-1.071720	-1.562496	-0.190132
O	-1.025924	-0.796218	1.925840
N	-3.644044	0.933930	-0.648779
N	-4.705654	0.185246	-0.829881
C	3.783007	0.198557	0.736491
C	5.103419	0.801054	0.270337
C	3.504237	0.447185	2.213521
C	5.359726	0.578442	-1.214913
C	2.109395	0.061289	2.697097
C	6.675284	1.169549	-1.705515
C	1.757523	-1.416475	2.566363
C	6.902864	0.942437	-3.192845
C	-0.474922	-1.320980	1.005300
C	-2.292331	-0.991769	-0.408732
C	-2.449363	0.402713	-0.462456
C	-1.322721	1.339109	-0.294293
C	-0.163059	1.204929	-1.054784
C	-1.426174	2.379396	0.626282
C	-3.384014	-1.789125	-0.608741
C	0.879947	2.105006	-0.894464
C	-0.373255	3.264089	0.796478
C	0.782216	3.127858	0.038172
C	-4.580876	-1.116575	-0.833181
H	3.794054	-0.875771	0.527679
H	2.966951	0.613962	0.137770
H	5.927728	0.374716	0.852637
H	5.106030	1.875932	0.482279
H	3.642614	1.512179	2.424367
H	4.251071	-0.078215	2.818056
H	4.533797	1.010809	-1.791195
H	5.345499	-0.496000	-1.429000
H	2.037084	0.308925	3.759618
H	1.354858	0.675521	2.198305
H	6.693894	2.243028	-1.493024
H	7.503840	0.734072	-1.138392
H	2.629170	-2.049000	2.746545
H	1.003066	-1.714956	3.293770
H	7.850369	1.369077	-3.525376
H	6.110654	1.399048	-3.789957
H	6.920841	-0.122486	-3.434057
H	-0.078123	0.416364	-1.791988
H	-2.324998	2.485900	1.220147
H	-3.321596	-2.868503	-0.580225
H	1.770497	2.005029	-1.501215
H	-0.455577	4.061402	1.523630
H	1.602852	3.821071	0.170303

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	1.719438
S2	C13	1.820181
S2	C15	1.740601
O3	C16	1.365066
O3	C15	1.357776
O4	C15	1.194308
N5	N6	1.311618
N5	C17	1.320670
N6	C25	1.307791
C7	H27	1.094064
C7	H26	1.094489
C7	C9	1.523531
C7	C8	1.524398
C8	H29	1.095577
C8	H28	1.095592
C8	C10	1.523554
C9	H31	1.095111
C9	C11	1.525892
C9	H30	1.094448
C10	H33	1.095656
C10	C12	1.523414
C10	H32	1.095993
C11	C13	1.524694
C11	H34	1.093391
C11	H35	1.093344
C12	C14	1.521684
C12	H36	1.094466
C12	H37	1.094429
C13	H38	1.091935
C13	H39	1.089687
C14	H40	1.091038
C14	H41	1.092077
C14	H42	1.092047
C16	C21	1.366584
C16	C17	1.404324
C17	C18	1.474598
C18	C19	1.393258
C18	C20	1.392967
C19	H43	1.082829
C19	C22	1.386976
C20	H44	1.082545
C20	C23	1.385744
C21	H45	1.081557
C21	C25	1.391106
C22	C24	1.387655
C22	H46	1.082230
C23	H47	1.082236
C23	C24	1.388776
C24	H48	1.082334

Solvation input


CPCM Dielectric	-0.02535490Eh
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	-1856.33089719	Eh
Nuclear Repulsion	2478.55163112	Eh
Electronic Energy	-4334.88252831	Eh
One Electron Energy	-7469.13960005	Eh
Two Electron Energy	3134.25707174	Eh
Potential Energy	-3706.94842834	Eh
Kinetic Energy	1850.61753115	Eh
Virial Ratio	2.00308728
Dispersion correction	-0.025903474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.54819	-75.74928	2.79890
y	18.49260	-19.48861	-0.99601
z	2.92816	-2.32317	0.60500
μ [Debye]			7.70627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33089719	Eh
Final Single Point Energy	-1856.35680067
CPCM Dielectric	-0.0253549	Eh
Nuclear Repulsion	2478.55163112	Eh
Dispersion correction	-0.025903474	Eh

Report data

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