pyridate_CONF113_octanol

Title:	pyridate_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375817
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_CONF113_octanol
Cl	-6.140008	-1.751852	-0.968132
S	0.695897	-2.111232	1.912246
O	-1.562183	-1.345543	1.116438
O	-0.158586	-1.800003	-0.582803
N	-3.270509	0.746322	-1.288789
N	-4.402721	0.101157	-1.433445
C	4.246326	0.858295	1.236010
C	5.416278	0.660955	0.279945
C	3.568469	-0.434353	1.680151
C	6.179670	1.947296	-0.027592
C	2.977505	-1.244087	0.533448
C	5.343199	3.064081	-0.649738
C	2.219685	-2.479862	0.989507
C	4.665911	2.674099	-1.955587
C	-0.374394	-1.730537	0.589426
C	-2.514095	-0.868291	0.261929
C	-2.330456	0.320744	-0.461412
C	-1.110955	1.145595	-0.372199
C	-0.511947	1.603718	-1.544162
C	-0.565866	1.500453	0.861070
C	-3.691874	-1.549657	0.133476
C	0.621278	2.398993	-1.484053
C	0.563661	2.303684	0.916073
C	1.159990	2.753077	-0.254034
C	-4.616417	-0.988096	-0.740113
H	3.494678	1.505810	0.774864
H	4.597710	1.392508	2.125135
H	5.065822	0.212255	-0.653959
H	6.114604	-0.063894	0.712176
H	2.776660	-0.181778	2.392483
H	4.284001	-1.057440	2.227644
H	7.010550	1.711148	-0.700476
H	6.636958	2.320582	0.894649
H	2.331022	-0.612214	-0.082563
H	3.775440	-1.596505	-0.125906
H	4.588756	3.409423	0.063383
H	5.993032	3.925517	-0.828023
H	1.963274	-3.135049	0.157423
H	2.820508	-3.071163	1.683572
H	3.937878	1.872086	-1.820826
H	5.395111	2.330864	-2.693217
H	4.136426	3.522041	-2.393445
H	-0.927372	1.328189	-2.504961
H	-1.033968	1.181593	1.783654
H	-3.882469	-2.469061	0.670528
H	1.082788	2.745046	-2.399773
H	0.973933	2.583580	1.877634
H	2.041055	3.380702	-0.207424

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	1.719490
S2	C13	1.819139
S2	C15	1.743647
O3	C15	1.355288
O3	C16	1.365317
O4	C15	1.193951
N5	C17	1.322637
N5	N6	1.311132
N6	C25	1.308758
C7	H27	1.095170
C7	C9	1.525677
C7	C8	1.523742
C7	H26	1.094032
C8	H29	1.095394
C8	H28	1.093768
C8	C10	1.527095
C9	H31	1.095432
C9	H30	1.094611
C9	C11	1.523101
C10	H32	1.094943
C10	C12	1.527730
C10	H33	1.094981
C11	C13	1.519678
C11	H35	1.093456
C11	H34	1.093926
C12	H36	1.094069
C12	C14	1.521856
C12	H37	1.093682
C13	H39	1.091948
C13	H38	1.089670
C14	H41	1.092539
C14	H42	1.091366
C14	H40	1.091521
C16	C21	1.366720
C16	C17	1.403834
C17	C18	1.474965
C18	C19	1.393623
C18	C20	1.394274
C19	C22	1.385740
C19	H43	1.082418
C20	C23	1.387096
C20	H44	1.082568
C21	C25	1.390427
C21	H45	1.081691
C22	C24	1.388716
C22	H46	1.082260
C23	C24	1.388061
C23	H47	1.082250
C24	H48	1.082756

Solvation input


CPCM Dielectric	-0.02486476Eh
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	-1856.33167709	Eh
Nuclear Repulsion	2503.38497685	Eh
Electronic Energy	-4359.71665394	Eh
One Electron Energy	-7518.76894982	Eh
Two Electron Energy	3159.05229588	Eh
Potential Energy	-3706.93644932	Eh
Kinetic Energy	1850.60477222	Eh
Virial Ratio	2.00309461
Dispersion correction	-0.027700215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.88229	-74.59443	2.28786
y	22.47807	-23.35216	-0.87409
z	2.22382	-0.49709	1.72674
μ [Debye]			7.61690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33167709	Eh
Final Single Point Energy	-1856.35937731
CPCM Dielectric	-0.02486476	Eh
Nuclear Repulsion	2503.38497685	Eh
Dispersion correction	-0.027700215	Eh

Report data

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