bialaphos_CONF54_octanol

Title:	bialaphos_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357792
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_CONF54_octanol
P	2.147812	-0.292737	0.757677
O	1.992405	0.029534	-0.806672
O	0.921117	-0.018228	1.589842
O	-0.450185	-1.870809	-1.510894
O	-2.870532	1.415043	-1.290698
O	-0.468208	4.147518	-1.668163
O	0.545226	2.168290	-1.707457
N	-1.572494	-1.486238	0.398351
N	-0.243660	-4.403584	0.215959
N	-1.253040	1.292696	0.266879
C	1.750824	-3.024693	0.031513
C	0.283753	-3.062795	0.455226
C	2.650158	-2.026686	0.761390
C	-0.578949	-2.054376	-0.307364
C	-2.611213	-0.694916	-0.212661
C	3.573444	0.650531	1.327478
C	-2.230279	0.758853	-0.477452
C	-3.861758	-0.722718	0.659905
C	-0.938968	2.690629	0.125758
C	-0.064460	3.187025	1.273714
C	-0.219076	2.949353	-1.183705
H	2.162151	-4.016144	0.229712
H	1.822938	-2.876242	-1.047516
H	0.211585	-2.873688	1.529623
H	3.656795	-2.083206	0.339056
H	2.747860	-2.304828	1.815026
H	-2.853029	-1.127370	-1.185577
H	-1.614038	-1.643472	1.393839
H	3.351282	1.717892	1.284923
H	4.451956	0.455270	0.712896
H	3.805773	0.391782	2.360901
H	-0.225414	-4.605185	-0.777761
H	-1.215400	-4.454895	0.498815
H	-4.663486	-0.146912	0.200724
H	-4.213590	-1.747134	0.782221
H	-3.666408	-0.304183	1.648769
H	-1.864848	3.268801	0.127654
H	-0.621384	0.708698	0.817090
H	1.417146	0.792524	-1.041811
H	-0.556153	2.986303	2.224854
H	0.912329	2.706485	1.282909
H	0.084298	4.262954	1.195749
H	0.051551	4.310627	-2.471940

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	O2	1.604742
P1	C13	1.805255
P1	O3	1.507526
P1	C16	1.801903
O2	H39	0.984056
O4	C14	1.224239
O5	C17	1.225511
O6	C21	1.316194
O6	H43	0.970985
O7	C21	1.211830
N8	C15	1.441688
N8	H28	1.008685
N8	C14	1.344599
N9	H32	1.014128
N9	H33	1.013370
N9	C12	1.460523
N10	H38	1.021164
N10	C19	1.439713
N10	C17	1.339408
C11	H23	1.091578
C11	C12	1.527508
C11	H22	1.091535
C11	C13	1.528902
C12	H24	1.093297
C12	C14	1.530590
C13	H26	1.094101
C13	H25	1.093105
C15	C17	1.525998
C15	H27	1.091814
C15	C18	1.525125
C16	H31	1.090363
C16	H29	1.091067
C16	H30	1.089780
C18	H35	1.090034
C18	H34	1.088654
C18	H36	1.091414
C19	C21	1.516534
C19	H37	1.091577
C19	C20	1.526098
C20	H41	1.088632
C20	H42	1.088959
C20	H40	1.089366

Solvation input


CPCM Dielectric	-0.06322941Eh
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	-1389.73340674	Eh
Nuclear Repulsion	2160.30507934	Eh
Electronic Energy	-3550.03848609	Eh
One Electron Energy	-6203.67598638	Eh
Two Electron Energy	2653.63750029	Eh
Potential Energy	-2774.17112181	Eh
Kinetic Energy	1384.43771506	Eh
Virial Ratio	2.00382516
Dispersion correction	-0.027002439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.38344	0.08816	1.47160
y	-5.70637	6.23730	0.53093
z	10.98396	-8.40616	2.57780
μ [Debye]			7.66450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73340674	Eh
Final Single Point Energy	-1389.76040918
CPCM Dielectric	-0.06322941	Eh
Nuclear Repulsion	2160.30507934	Eh
Dispersion correction	-0.027002439	Eh

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