bialaphos_CONF154_octanol

Title:	bialaphos_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357799
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF154_octanol
P	2.857858	-1.264530	0.498240
O	2.454819	0.157478	-0.121135
O	2.207315	-1.577773	1.823593
O	-1.907878	-1.820250	-0.573450
O	-0.027467	0.973913	-0.491455
O	-1.211331	3.966263	0.524428
O	-1.970038	5.021633	-1.287846
N	-0.549898	-1.257315	1.127218
N	-0.605536	-4.340825	-0.780400
N	-2.156295	1.618107	-0.174141
C	1.086085	-2.630362	-1.273363
C	0.059037	-3.169840	-0.246468
C	2.524811	-2.518678	-0.771735
C	-0.903059	-2.037045	0.095612
C	-1.220257	-0.005707	1.360878
C	4.645617	-1.131396	0.610022
C	-1.083980	0.892763	0.136216
C	-0.603996	0.701303	2.561716
C	-2.172974	2.633402	-1.197414
C	-3.527239	2.674646	-1.890332
C	-1.788097	4.006527	-0.664279
H	1.093539	-3.327352	-2.113171
H	0.767241	-1.672092	-1.691683
H	0.584319	-3.478597	0.660380
H	3.177604	-2.291770	-1.619334
H	2.862972	-3.478296	-0.369965
H	-2.280333	-0.183292	1.561789
H	0.351254	-1.417728	1.579432
H	5.063663	-2.082452	0.939979
H	4.915711	-0.368156	1.340327
H	5.090761	-0.871884	-0.349769
H	-1.178482	-4.073228	-1.573201
H	-1.245929	-4.714968	-0.089780
H	-1.102816	1.652089	2.745790
H	-0.713309	0.088080	3.456010
H	0.457638	0.897160	2.407801
H	-1.411617	2.378332	-1.939973
H	-2.990883	1.505545	0.384404
H	1.484310	0.363208	-0.195873
H	-3.749516	1.699290	-2.320708
H	-4.328166	2.935779	-1.197090
H	-3.526606	3.402510	-2.698562
H	-0.954562	4.860812	0.799422

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	C16	1.796191
P1	O2	1.602552
P1	O3	1.509267
P1	C13	1.815666
O2	H39	0.994886
O4	C14	1.226501
O5	C17	1.231575
O6	H43	0.970448
O6	C21	1.321856
O7	C21	1.205147
N8	H28	1.020933
N8	C15	1.438923
N8	C14	1.340490
N9	C12	1.448429
N9	H33	1.013431
N9	H32	1.014105
N10	C17	1.331279
N10	H38	1.010534
N10	C19	1.441593
C11	H22	1.091388
C11	H23	1.093131
C11	C13	1.527755
C11	C12	1.549315
C12	H24	1.092532
C12	C14	1.525081
C13	H26	1.093910
C13	H25	1.093641
C15	C17	1.524997
C15	H27	1.093464
C15	C18	1.523697
C16	H30	1.090335
C16	H31	1.089357
C16	H29	1.090019
C18	H36	1.090466
C18	H34	1.089357
C18	H35	1.089841
C19	C21	1.522444
C19	H37	1.093672
C19	C20	1.521798
C20	H42	1.087668
C20	H40	1.089013
C20	H41	1.090990

Solvation input


CPCM Dielectric	-0.05867411Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1389.73455654	Eh
Nuclear Repulsion	2083.22573345	Eh
Electronic Energy	-3472.96028999	Eh
One Electron Energy	-6048.71746805	Eh
Two Electron Energy	2575.75717806	Eh
Potential Energy	-2774.18544958	Eh
Kinetic Energy	1384.45089303	Eh
Virial Ratio	2.00381643
Dispersion correction	-0.024877453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44414	0.19032	-0.25382
y	-6.30179	6.75978	0.45798
z	-0.72383	1.50843	0.78460
μ [Debye]			2.39762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73455654	Eh
Final Single Point Energy	-1389.759434
CPCM Dielectric	-0.05867411	Eh
Nuclear Repulsion	2083.22573345	Eh
Dispersion correction	-0.024877453	Eh

Report data

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