bialaphos_CONF23_octanol

Title:	bialaphos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357796
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_CONF23_octanol
P	2.800419	0.005501	-0.208687
O	2.890577	0.835972	-1.581289
O	2.484775	0.881724	0.989739
O	-1.693661	-2.822918	-0.962648
O	-1.608776	0.332368	-1.410429
O	0.190104	1.954568	0.830729
O	0.697780	2.627133	-1.244429
N	-1.803894	-1.445475	0.826056
N	0.547190	-4.166989	-0.029505
N	-2.399484	1.797122	0.079600
C	1.142840	-1.958783	0.854019
C	0.047898	-3.024280	0.697955
C	1.537344	-1.271751	-0.452712
C	-1.231413	-2.423176	0.093985
C	-2.897731	-0.609489	0.368439
C	4.405382	-0.778134	-0.092359
C	-2.268808	0.553752	-0.403045
C	-3.794785	-0.234953	1.533564
C	-1.565417	2.854472	-0.453298
C	-1.820567	4.154846	0.293320
C	-0.096686	2.454789	-0.338122
H	0.822412	-1.206465	1.576228
H	2.010129	-2.453723	1.296283
H	-0.202441	-3.360661	1.709734
H	0.677732	-0.777115	-0.914047
H	1.922319	-1.982266	-1.189038
H	-3.480430	-1.181082	-0.355906
H	-1.336725	-1.140075	1.667730
H	4.419545	-1.457846	0.759723
H	5.178493	-0.023739	0.053761
H	4.629897	-1.347050	-0.994039
H	0.665414	-3.933343	-1.008308
H	-0.138978	-4.911155	-0.011014
H	-3.249892	0.278499	2.328942
H	-4.615805	0.404614	1.208987
H	-4.232127	-1.134822	1.964472
H	-1.783034	3.000297	-1.512721
H	-2.854276	1.954341	0.965369
H	2.181124	1.510655	-1.634397
H	-1.616805	4.056054	1.360044
H	-1.187990	4.948768	-0.101906
H	-2.857994	4.464220	0.167051
H	1.142661	1.595672	0.908035

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	1.789839
P1	O3	1.517769
P1	O2	1.606813
P1	C13	1.812810
O2	H39	0.980480
O4	C14	1.220631
O5	C17	1.224531
O6	H43	1.020856
O6	C21	1.303335
O7	C21	1.217486
N8	C14	1.348911
N8	C15	1.450781
N8	H28	1.009916
N9	H33	1.012399
N9	C12	1.443702
N9	H32	1.013224
N10	C17	1.340146
N10	C19	1.448322
N10	H38	1.008038
C11	C12	1.535753
C11	H23	1.092132
C11	H22	1.090982
C11	C13	1.528134
C12	C14	1.537121
C12	H24	1.095225
C13	H26	1.093258
C13	H25	1.093813
C15	C18	1.517399
C15	H27	1.091298
C15	C17	1.530967
C16	H30	1.090029
C16	H31	1.089541
C16	H29	1.090070
C18	H34	1.092322
C18	H36	1.089364
C18	H35	1.090170
C19	H37	1.091329
C19	C20	1.521024
C19	C21	1.526494
C20	H42	1.089913
C20	H40	1.090495
C20	H41	1.089344

Solvation input


CPCM Dielectric	-0.06432230Eh
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	-1389.73514645	Eh
Nuclear Repulsion	2138.47247054	Eh
Electronic Energy	-3528.20761700	Eh
One Electron Energy	-6158.80876516	Eh
Two Electron Energy	2630.60114817	Eh
Potential Energy	-2774.15751612	Eh
Kinetic Energy	1384.42236967	Eh
Virial Ratio	2.00383754
Dispersion correction	-0.026010897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.16735	5.01728	-1.15007
y	-2.59450	2.77771	0.18320
z	8.77840	-5.96442	2.81398
μ [Debye]			7.74090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73514645	Eh
Final Single Point Energy	-1389.76115735
CPCM Dielectric	-0.0643223	Eh
Nuclear Repulsion	2138.47247054	Eh
Dispersion correction	-0.026010897	Eh

Report data

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