bialaphos_CONF81_octanol

Title:	bialaphos_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357788
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_CONF81_octanol
P	2.914001	-1.400512	0.491651
O	2.578670	0.061456	-0.071792
O	2.217407	-1.754170	1.782189
O	-1.823519	-1.663434	-0.748510
O	0.131528	0.995423	-0.406906
O	-2.340508	5.203550	-1.014878
O	-2.949203	4.159600	0.861901
N	-0.505633	-1.306241	1.038454
N	-0.650103	-4.233258	-1.089652
N	-1.912737	1.815516	0.049631
C	1.151013	-2.596857	-1.410220
C	0.058264	-3.139553	-0.456257
C	2.572340	-2.576675	-0.849178
C	-0.855596	-1.981354	-0.065463
C	-1.132412	-0.054077	1.364823
C	4.701509	-1.334933	0.659565
C	-0.917776	0.952672	0.237516
C	-0.538645	0.508281	2.651268
C	-1.869648	2.905515	-0.893310
C	-2.600511	2.560726	-2.190458
C	-2.448221	4.142079	-0.233119
H	1.163679	-3.251646	-2.283427
H	0.891272	-1.605714	-1.791454
H	0.532762	-3.537314	0.444544
H	3.267854	-2.339798	-1.659154
H	2.851325	-3.569599	-0.484579
H	-2.206508	-0.203947	1.509113
H	0.371801	-1.542975	1.502957
H	5.184481	-1.041070	-0.271865
H	5.078937	-2.314889	0.951767
H	4.972994	-0.619120	1.436446
H	-1.340758	-4.610692	-0.451264
H	-1.170946	-3.882610	-1.885859
H	-1.018268	1.450082	2.914556
H	-0.696532	-0.188912	3.474026
H	0.532998	0.685661	2.552764
H	-0.822574	3.115985	-1.122955
H	-2.766147	1.684335	0.573874
H	1.617588	0.308312	-0.146088
H	-3.660389	2.376527	-2.010841
H	-2.507847	3.358649	-2.925494
H	-2.165745	1.659188	-2.620506
H	-2.728623	5.981448	-0.583426

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	1.796575
P1	O2	1.602269
P1	O3	1.508577
P1	C13	1.816016
O2	H39	0.995056
O4	C14	1.226581
O5	C17	1.232131
O6	C21	1.322675
O6	H43	0.970520
O7	C21	1.204308
N8	H28	1.020635
N8	C15	1.437805
N8	C14	1.340479
N9	C12	1.448849
N9	H32	1.013410
N9	H33	1.013991
N10	H38	1.010123
N10	C19	1.441906
N10	C17	1.330319
C11	H22	1.091512
C11	H23	1.093238
C11	C13	1.528184
C11	C12	1.548762
C12	H24	1.093071
C12	C14	1.526200
C13	H26	1.093921
C13	H25	1.093577
C15	C17	1.526576
C15	H27	1.094058
C15	C18	1.524384
C16	H31	1.090705
C16	H29	1.089578
C16	H30	1.090022
C18	H36	1.090681
C18	H34	1.089196
C18	H35	1.089925
C19	C21	1.516473
C19	H37	1.092428
C19	C20	1.528278
C20	H41	1.088828
C20	H40	1.090657
C20	H42	1.089373

Solvation input


CPCM Dielectric	-0.05518780Eh
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	-1389.73583478	Eh
Nuclear Repulsion	2065.42914355	Eh
Electronic Energy	-3455.16497834	Eh
One Electron Energy	-6013.32126162	Eh
Two Electron Energy	2558.15628329	Eh
Potential Energy	-2774.17289147	Eh
Kinetic Energy	1384.43705669	Eh
Virial Ratio	2.00382739
Dispersion correction	-0.024554672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69313	-2.79119	-0.09805
y	-6.31266	7.64780	1.33513
z	-3.40913	2.86340	-0.54572
μ [Debye]			3.67464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73583478	Eh
Final Single Point Energy	-1389.76038946
CPCM Dielectric	-0.0551878	Eh
Nuclear Repulsion	2065.42914355	Eh
Dispersion correction	-0.024554672	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License