pyridate_CONF980_octanol

Title:	pyridate_CONF980_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375622
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_CONF980_octanol
Cl	-4.917626	-2.664917	-2.566227
S	0.329322	-1.214125	2.546983
O	-1.678613	-1.273371	1.042187
O	0.196242	-0.674053	-0.050896
N	-3.422593	0.669701	-1.461021
N	-4.095268	-0.264484	-2.089444
C	4.559163	-0.169345	0.504074
C	6.030261	0.168747	0.290787
C	4.361750	-1.348295	1.451419
C	6.273341	1.394156	-0.585686
C	2.908764	-1.792045	1.611191
C	5.794923	1.247908	-2.025966
C	2.047638	-0.710659	2.240965
C	6.139048	2.457172	-2.882736
C	-0.352821	-1.001563	0.957116
C	-2.475542	-0.943914	-0.015235
C	-2.635445	0.386844	-0.437086
C	-1.921409	1.518162	0.184067
C	-1.249743	2.425338	-0.633697
C	-1.897382	1.692114	1.566517
C	-3.168789	-1.931696	-0.656883
C	-0.547552	3.480579	-0.074753
C	-1.195913	2.753026	2.121057
C	-0.514081	3.643151	1.303985
C	-3.987080	-1.508685	-1.698520
H	4.080132	-0.400198	-0.452653
H	4.048509	0.717969	0.892244
H	6.544125	-0.696174	-0.143190
H	6.497475	0.337002	1.266714
H	4.778417	-1.104723	2.434668
H	4.938604	-2.201800	1.082688
H	7.346024	1.613868	-0.592371
H	5.791604	2.267088	-0.130769
H	2.502834	-2.074080	0.636849
H	2.871286	-2.686275	2.237760
H	6.242195	0.350118	-2.465155
H	4.713329	1.089479	-2.049331
H	2.425201	-0.446954	3.231360
H	2.024141	0.208491	1.656445
H	7.217636	2.623471	-2.923030
H	5.682414	3.367373	-2.488254
H	5.788311	2.334826	-3.908842
H	-1.262208	2.292731	-1.707841
H	-2.440849	1.018021	2.216325
H	-3.079439	-2.972062	-0.374982
H	-0.019651	4.173572	-0.716906
H	-1.184242	2.882981	3.195282
H	0.040073	4.464406	1.739828

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	1.719216
S2	C13	1.816517
S2	C15	1.743037
O3	C15	1.356039
O3	C16	1.364470
O4	C15	1.193659
N5	N6	1.311529
N5	C17	1.322140
N6	C25	1.308649
C7	C8	1.524443
C7	H26	1.094573
C7	C9	1.525240
C7	H27	1.094883
C8	H29	1.095003
C8	H28	1.095664
C8	C10	1.526080
C9	H31	1.094164
C9	C11	1.527616
C9	H30	1.095316
C10	C12	1.524690
C10	H32	1.094973
C10	H33	1.095915
C11	C13	1.519062
C11	H35	1.092539
C11	H34	1.092550
C12	H37	1.093385
C12	C14	1.521445
C12	H36	1.094973
C13	H38	1.092235
C13	H39	1.089519
C14	H40	1.092076
C14	H41	1.092061
C14	H42	1.091274
C16	C21	1.366754
C16	C17	1.405149
C17	C18	1.474978
C18	C19	1.393858
C18	C20	1.393558
C19	C22	1.385288
C19	H43	1.082370
C20	C23	1.387482
C20	H44	1.082593
C21	H45	1.081579
C21	C25	1.390520
C22	C24	1.388693
C22	H46	1.082257
C23	C24	1.387380
C23	H47	1.082120
C24	H48	1.082361

Solvation input


CPCM Dielectric	-0.02521294Eh
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	-1856.33263876	Eh
Nuclear Repulsion	2417.61182550	Eh
Electronic Energy	-4273.94446426	Eh
One Electron Energy	-7347.43293708	Eh
Two Electron Energy	3073.48847282	Eh
Potential Energy	-3706.93962996	Eh
Kinetic Energy	1850.60699120	Eh
Virial Ratio	2.00309393
Dispersion correction	-0.022843680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.31891	-75.33007	1.98884
y	19.70123	-20.31609	-0.61485
z	5.93874	-3.71820	2.22053
μ [Debye]			7.73655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33263876	Eh
Final Single Point Energy	-1856.35548244
CPCM Dielectric	-0.02521294	Eh
Nuclear Repulsion	2417.6118255	Eh
Dispersion correction	-0.022843680	Eh

Report data

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