bialaphos_CONF143_octanol

Title:	bialaphos_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357804
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_CONF143_octanol
P	2.741684	-1.092754	0.626495
O	2.284193	0.338200	0.069960
O	2.031164	-1.533460	1.883179
O	-1.897010	-1.887085	-0.816436
O	-0.228809	0.964459	-0.419674
O	-0.818164	4.296924	-1.677722
O	-1.090583	3.885892	0.501607
N	-0.683792	-1.400882	1.011333
N	-0.412287	-4.281887	-1.182161
N	-2.372026	1.511130	-0.133738
C	1.199273	-2.443328	-1.372302
C	0.136359	-3.137417	-0.484050
C	2.582836	-2.270979	-0.747042
C	-0.919405	-2.100933	-0.107447
C	-1.443128	-0.213770	1.305824
C	4.506010	-0.860168	0.874203
C	-1.298658	0.786826	0.166749
C	-0.938819	0.427079	2.593661
C	-2.309713	2.569026	-1.110807
C	-3.687370	3.192836	-1.297652
C	-1.329410	3.636284	-0.651045
H	1.329097	-3.069248	-2.256933
H	0.840171	-1.480724	-1.745440
H	0.614656	-3.507531	0.426561
H	3.278242	-1.936219	-1.521969
H	2.960600	-3.233817	-0.390826
H	-2.499913	-0.466543	1.428546
H	0.199304	-1.541141	1.504293
H	4.676232	-0.141339	1.676389
H	4.998358	-0.501740	-0.029172
H	4.961605	-1.807378	1.163907
H	-0.922292	-3.965337	-1.999472
H	-1.093033	-4.749127	-0.594843
H	0.111781	0.708550	2.516667
H	-1.514133	1.321870	2.827539
H	-1.047101	-0.268944	3.425431
H	-1.969777	2.166505	-2.068002
H	-3.237382	1.348957	0.360272
H	1.308788	0.477722	-0.068931
H	-4.059090	3.623413	-0.367290
H	-3.651930	3.979234	-2.049613
H	-4.395372	2.438594	-1.640413
H	-0.243349	5.013786	-1.365740

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	O3	1.509409
P1	O2	1.602079
P1	C16	1.796748
P1	C13	1.816604
O2	H39	0.995074
O4	C14	1.226421
O5	C17	1.232892
O6	C21	1.323587
O6	H43	0.970379
O7	C21	1.203308
N8	H28	1.021049
N8	C15	1.439636
N8	C14	1.340617
N9	C12	1.448511
N9	H33	1.013248
N9	H32	1.014054
N10	H38	1.009548
N10	C19	1.441420
N10	C17	1.329296
C11	C12	1.549367
C11	H22	1.091422
C11	C13	1.528038
C11	H23	1.093066
C12	H24	1.093144
C12	C14	1.526685
C13	H25	1.093694
C13	H26	1.093916
C15	H27	1.093503
C15	C18	1.524316
C15	C17	1.523009
C16	H29	1.090501
C16	H30	1.089479
C16	H31	1.090276
C18	H36	1.089961
C18	H35	1.089191
C18	H34	1.090373
C19	C21	1.520334
C19	H37	1.092612
C19	C20	1.523807
C20	H41	1.088634
C20	H42	1.089786
C20	H40	1.090480

Solvation input


CPCM Dielectric	-0.05863750Eh
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	-1389.73644406	Eh
Nuclear Repulsion	2100.37637673	Eh
Electronic Energy	-3490.11282079	Eh
One Electron Energy	-6083.79603968	Eh
Two Electron Energy	2593.68321889	Eh
Potential Energy	-2774.18518306	Eh
Kinetic Energy	1384.44873899	Eh
Virial Ratio	2.00381936
Dispersion correction	-0.025057564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82366	1.15988	-0.66377
y	-3.84187	4.94720	1.10533
z	-1.10863	0.43671	-0.67192
μ [Debye]			3.69552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73644406	Eh
Final Single Point Energy	-1389.76150163
CPCM Dielectric	-0.0586375	Eh
Nuclear Repulsion	2100.37637673	Eh
Dispersion correction	-0.025057564	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License