pyridate_CONF703_octanol

Title:	pyridate_CONF703_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375643
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_CONF703_octanol
Cl	-4.855268	1.492195	1.367179
S	1.810032	0.839500	-1.901726
O	-0.627894	0.875767	-1.317670
O	0.495852	-0.705415	-0.179286
N	-3.500003	-1.279052	-0.880933
N	-4.238471	-0.562955	-0.067983
C	4.237362	1.207100	2.173754
C	3.529649	1.407507	3.508446
C	3.321387	0.651885	1.090140
C	4.460945	1.924019	4.599214
C	4.042065	0.460240	-0.235941
C	3.765374	2.256576	5.916158
C	3.209663	-0.178580	-1.335362
C	3.099584	1.062509	6.586111
C	0.487971	0.185845	-0.973399
C	-1.832176	0.396809	-0.888273
C	-2.330745	-0.844159	-1.318856
C	-1.590467	-1.731385	-2.234079
C	-1.457313	-3.082334	-1.917679
C	-1.022945	-1.241635	-3.409686
C	-2.590874	1.161350	-0.047830
C	-0.745222	-3.926110	-2.755155
C	-0.313990	-2.091199	-4.246075
C	-0.167106	-3.431370	-3.917399
C	-3.814219	0.612309	0.320586
H	5.087068	0.528853	2.311535
H	4.661772	2.160475	1.839877
H	3.079311	0.459170	3.818695
H	2.697882	2.109557	3.377319
H	2.472771	1.331247	0.957237
H	2.905301	-0.304171	1.421771
H	4.971947	2.820832	4.233990
H	5.247685	1.183468	4.782512
H	4.438543	1.416785	-0.588424
H	4.909606	-0.191161	-0.087124
H	4.500000	2.686354	6.602923
H	3.020211	3.040039	5.744408
H	3.813258	-0.325288	-2.231721
H	2.826906	-1.157380	-1.045796
H	2.698724	1.331982	7.564715
H	3.810028	0.246215	6.737893
H	2.270297	0.669546	5.996081
H	-1.896347	-3.467768	-1.005737
H	-1.149589	-0.203719	-3.690315
H	-2.252338	2.122289	0.315700
H	-0.636912	-4.971526	-2.496359
H	0.121785	-1.702798	-5.157657
H	0.394674	-4.090065	-4.567350

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	1.718528
S2	C15	1.742671
S2	C13	1.821050
O3	C15	1.356344
O3	C16	1.365312
O4	C15	1.193743
N5	C17	1.322147
N5	N6	1.311113
N6	C25	1.308519
C7	H27	1.095683
C7	C8	1.523950
C7	C9	1.523645
C7	H26	1.095903
C8	H29	1.096314
C8	C10	1.524425
C8	H28	1.094715
C9	H30	1.095146
C9	H31	1.094143
C9	C11	1.521379
C10	H33	1.095889
C10	H32	1.094890
C10	C12	1.526026
C11	H35	1.095033
C11	C13	1.519773
C11	H34	1.093809
C12	H36	1.093632
C12	H37	1.094797
C12	C14	1.522468
C13	H38	1.090555
C13	H39	1.090138
C14	H41	1.092751
C14	H40	1.091316
C14	H42	1.090996
C16	C21	1.366195
C16	C17	1.404982
C17	C18	1.474047
C18	C19	1.393880
C18	C20	1.394270
C19	H43	1.083027
C19	C22	1.385784
C20	C23	1.387055
C20	H44	1.082618
C21	H45	1.081741
C21	C25	1.390593
C22	H46	1.082405
C22	C24	1.389171
C23	C24	1.387682
C23	H47	1.082468
C24	H48	1.082549

Solvation input


CPCM Dielectric	-0.02532906Eh
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	-1856.33328769	Eh
Nuclear Repulsion	2408.37119854	Eh
Electronic Energy	-4264.70448622	Eh
One Electron Energy	-7329.07660320	Eh
Two Electron Energy	3064.37211697	Eh
Potential Energy	-3706.93554907	Eh
Kinetic Energy	1850.60226139	Eh
Virial Ratio	2.00309684
Dispersion correction	-0.022610305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	60.53472	-57.70842	2.82630
y	3.30539	-2.36110	0.94429
z	31.06781	-31.87980	-0.81199
μ [Debye]			7.85041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33328769	Eh
Final Single Point Energy	-1856.35589799
CPCM Dielectric	-0.02532906	Eh
Nuclear Repulsion	2408.37119854	Eh
Dispersion correction	-0.022610305	Eh

Report data

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