bialaphos_CONF136_octanol

Title:	bialaphos_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357805
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_CONF136_octanol
P	2.941160	-1.348059	0.658263
O	2.632911	0.134094	0.129800
O	2.205772	-1.735369	1.918691
O	-1.745141	-1.546284	-0.717506
O	0.187911	1.074853	-0.313433
O	-2.860978	4.112297	0.515259
O	-3.080295	4.714874	-1.619853
N	-0.469331	-1.261119	1.110988
N	-0.601146	-4.111618	-1.127054
N	-1.948914	1.721511	-0.030822
C	1.230274	-2.491887	-1.329534
C	0.105602	-3.058313	-0.427375
C	2.633732	-2.483235	-0.724968
C	-0.801229	-1.901589	-0.018504
C	-1.073851	0.004964	1.438118
C	4.722930	-1.303796	0.882416
C	-0.891893	0.970137	0.270888
C	-0.422341	0.593222	2.682739
C	-1.967998	2.652310	-1.134992
C	-2.529299	2.010848	-2.398250
C	-2.705227	3.931230	-0.785279
H	1.272986	-3.126716	-2.216298
H	0.980945	-1.492667	-1.696130
H	0.549198	-3.500734	0.468492
H	3.351154	-2.222680	-1.508073
H	2.904665	-3.485820	-0.381186
H	-2.141718	-0.131209	1.631453
H	0.393303	-1.523171	1.591427
H	4.976349	-0.619700	1.693016
H	5.237187	-0.982107	-0.022597
H	5.081535	-2.297744	1.150225
H	-1.085723	-3.718817	-1.926490
H	-1.322140	-4.497537	-0.528694
H	-0.885897	1.544792	2.940024
H	-0.550325	-0.080714	3.529699
H	0.644772	0.761456	2.536667
H	-0.934425	2.956828	-1.326242
H	-2.829528	1.491188	0.407386
H	1.677909	0.386852	0.015430
H	-3.568154	1.708428	-2.261479
H	-2.476253	2.691526	-3.245835
H	-1.946649	1.124047	-2.645229
H	-3.312527	4.955304	0.680780

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	1.796360
P1	O2	1.603455
P1	O3	1.509796
P1	C13	1.815617
O2	H39	0.994483
O4	C14	1.227117
O5	C17	1.232223
O6	C21	1.322287
O6	H43	0.970543
O7	C21	1.204694
N8	H28	1.021582
N8	C14	1.340190
N8	C15	1.440633
N9	H33	1.013312
N9	H32	1.014005
N9	C12	1.448618
N10	C19	1.444279
N10	H38	1.010226
N10	C17	1.331497
C11	H23	1.093160
C11	H22	1.091413
C11	C12	1.549070
C11	C13	1.528159
C12	H24	1.093202
C12	C14	1.525624
C13	H26	1.093969
C13	H25	1.093543
C15	C17	1.525481
C15	H27	1.093737
C15	C18	1.523021
C16	H29	1.090542
C16	H30	1.089492
C16	H31	1.090070
C18	H35	1.089913
C18	H36	1.090124
C18	H34	1.089296
C19	C21	1.517050
C19	C20	1.523927
C19	H37	1.094340
C20	H41	1.088364
C20	H40	1.090589
C20	H42	1.089447

Solvation input


CPCM Dielectric	-0.05675473Eh
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	-1389.73332511	Eh
Nuclear Repulsion	2076.64244050	Eh
Electronic Energy	-3466.37576561	Eh
One Electron Energy	-6035.41732439	Eh
Two Electron Energy	2569.04155877	Eh
Potential Energy	-2774.17249003	Eh
Kinetic Energy	1384.43916492	Eh
Virial Ratio	2.00382405
Dispersion correction	-0.025066503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.45778	-3.64758	-0.18980
y	-7.66807	8.02723	0.35916
z	-1.55242	2.46634	0.91393
μ [Debye]			2.54216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73332511	Eh
Final Single Point Energy	-1389.75839161
CPCM Dielectric	-0.05675473	Eh
Nuclear Repulsion	2076.6424405	Eh
Dispersion correction	-0.025066503	Eh

Report data

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