pyridate_CONF207_octanol

Title:	pyridate_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375763
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_CONF207_octanol
Cl	-5.004705	-0.225843	-2.806146
S	1.166848	-2.755098	0.551741
O	-1.112127	-1.859724	-0.041445
O	0.532899	-0.391848	-0.476647
N	-3.166442	1.105323	0.263793
N	-3.985947	0.957016	-0.749636
C	4.936249	0.067893	-0.381071
C	4.017741	1.050759	-1.096949
C	4.843063	-1.368782	-0.893995
C	4.212491	2.489928	-0.633792
C	3.440949	-1.979743	-0.892656
C	3.240863	3.484617	-1.264915
C	2.809212	-1.977776	0.489152
C	1.799100	3.318610	-0.802555
C	0.183005	-1.460849	-0.076090
C	-2.071856	-0.918592	-0.284869
C	-2.231928	0.210863	0.536309
C	-1.366009	0.490192	1.697188
C	-1.097283	-0.488771	2.651711
C	-0.797477	1.755695	1.832584
C	-2.921133	-1.094908	-1.341421
C	-0.255243	-0.207244	3.717768
C	0.045785	2.030509	2.897132
C	0.324670	1.047590	3.837954
C	-3.881486	-0.103110	-1.510123
H	4.725789	0.096851	0.693233
H	5.974311	0.399748	-0.484420
H	2.977930	0.754341	-0.941552
H	4.190961	0.993433	-2.177850
H	5.510008	-2.001835	-0.300315
H	5.223403	-1.408263	-1.919205
H	5.238740	2.798660	-0.857072
H	4.114224	2.538323	0.456867
H	2.800139	-1.447402	-1.597744
H	3.504028	-3.009185	-1.253036
H	3.570632	4.500228	-1.029061
H	3.289960	3.399420	-2.355257
H	3.406443	-2.565331	1.189864
H	2.717699	-0.978198	0.914149
H	1.150709	4.073425	-1.250827
H	1.722210	3.424319	0.281904
H	1.386283	2.344348	-1.066671
H	-1.557100	-1.466514	2.582508
H	-0.998337	2.519427	1.091981
H	-2.840916	-1.944882	-2.005670
H	-0.053960	-0.972172	4.456280
H	0.491698	3.012439	2.988824
H	0.988458	1.261674	4.665640

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	1.719407
S2	C15	1.742756
S2	C13	1.818105
O3	C16	1.366040
O3	C15	1.355606
O4	C15	1.194000
N5	C17	1.321983
N5	N6	1.311725
N6	C25	1.308862
C7	H27	1.094706
C7	H26	1.095108
C7	C9	1.528336
C7	C8	1.523865
C8	H28	1.092346
C8	H29	1.096193
C8	C10	1.524352
C9	H31	1.094200
C9	C11	1.529444
C9	H30	1.094545
C10	H33	1.096146
C10	H32	1.094695
C10	C12	1.527018
C11	H35	1.092522
C11	H34	1.091409
C11	C13	1.519371
C12	H36	1.093545
C12	H37	1.094767
C12	C14	1.523160
C13	H38	1.092201
C13	H39	1.090024
C14	H42	1.090579
C14	H41	1.092308
C14	H40	1.091377
C16	C21	1.366990
C16	C17	1.405569
C17	C18	1.474951
C18	C20	1.393936
C18	C19	1.393448
C19	C22	1.387359
C19	H43	1.082683
C20	C23	1.385596
C20	H44	1.082647
C21	C25	1.390828
C21	H45	1.081720
C22	H46	1.082141
C22	C24	1.387571
C23	C24	1.388903
C23	H47	1.082327
C24	H48	1.082363

Solvation input


CPCM Dielectric	-0.02441903Eh
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	-1856.33156868	Eh
Nuclear Repulsion	2526.39935345	Eh
Electronic Energy	-4382.73092213	Eh
One Electron Energy	-7565.23986451	Eh
Two Electron Energy	3182.50894238	Eh
Potential Energy	-3706.92855020	Eh
Kinetic Energy	1850.59698152	Eh
Virial Ratio	2.00309878
Dispersion correction	-0.026292500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.06854	-58.74626	2.32228
y	16.25096	-18.13609	-1.88513
z	5.31577	-4.80973	0.50603
μ [Debye]			7.71081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33156868	Eh
Final Single Point Energy	-1856.35786118
CPCM Dielectric	-0.02441903	Eh
Nuclear Repulsion	2526.39935345	Eh
Dispersion correction	-0.026292500	Eh

Report data

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