bialaphos_CONF15_octanol

Title:	bialaphos_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357802
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_CONF15_octanol
P	2.289700	-0.166639	0.586292
O	2.830652	1.224354	-0.021831
O	1.110421	-0.009527	1.511498
O	-1.154762	-2.222359	-1.440505
O	-3.222456	1.344945	-0.802549
O	-0.678892	3.848359	-2.064708
O	0.824227	2.272618	-1.620660
N	-1.496979	-1.449015	0.649489
N	0.131983	-4.369628	0.264309
N	-1.204484	1.296344	0.211420
C	1.619176	-2.664293	-0.596913
C	0.385392	-2.938382	0.259930
C	1.951822	-1.198488	-0.863985
C	-0.816104	-2.157481	-0.264624
C	-2.667434	-0.669317	0.338482
C	3.748699	-0.810540	1.409278
C	-2.370529	0.744508	-0.161421
C	-3.567177	-0.572104	1.565719
C	-0.936091	2.696148	-0.019638
C	-0.140968	3.308550	1.128729
C	-0.169421	2.897021	-1.313681
H	2.471142	-3.162922	-0.130155
H	1.479190	-3.145720	-1.568396
H	0.589674	-2.644258	1.291732
H	1.152342	-0.708187	-1.427257
H	2.838598	-1.148037	-1.500827
H	-3.214325	-1.170012	-0.461463
H	-1.135112	-1.408039	1.590198
H	4.573512	-0.953003	0.711635
H	3.516855	-1.768642	1.874274
H	4.065833	-0.122447	2.193867
H	-0.149051	-4.671733	-0.661665
H	-0.636306	-4.588920	0.886673
H	-3.056397	-0.079428	2.395068
H	-4.468263	-0.004963	1.338467
H	-3.869283	-1.567424	1.890677
H	-1.888035	3.219804	-0.097985
H	-0.494452	0.751402	0.700799
H	2.154321	1.661390	-0.582942
H	0.026555	4.370577	0.949556
H	-0.703790	3.210176	2.056045
H	0.828031	2.830640	1.261534
H	-0.142110	3.984888	-2.862588

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	1.794601
P1	O2	1.611615
P1	O3	1.507113
P1	C13	1.811678
O2	H39	0.981463
O4	C14	1.225396
O5	C17	1.223662
O6	H43	0.971281
O6	C21	1.314780
O7	C21	1.213034
N8	H28	1.008742
N8	C15	1.440354
N8	C14	1.342057
N9	C12	1.453513
N9	H32	1.013743
N9	H33	1.012765
N10	C19	1.443909
N10	H38	1.020098
N10	C17	1.342831
C11	C12	1.526934
C11	C13	1.526619
C11	H23	1.093228
C11	H22	1.091943
C12	H24	1.092179
C12	C14	1.525961
C13	H26	1.092925
C13	H25	1.094001
C15	H27	1.090732
C15	C18	1.524827
C15	C17	1.528711
C16	H31	1.090700
C16	H30	1.089923
C16	H29	1.089641
C18	H34	1.091534
C18	H36	1.089737
C18	H35	1.088691
C19	H37	1.089289
C19	C21	1.517458
C19	C20	1.525124
C20	H40	1.089985
C20	H42	1.088574
C20	H41	1.089202

Solvation input


CPCM Dielectric	-0.05722481Eh
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	-1389.73541236	Eh
Nuclear Repulsion	2142.29400276	Eh
Electronic Energy	-3532.02941512	Eh
One Electron Energy	-6166.37297412	Eh
Two Electron Energy	2634.34355901	Eh
Potential Energy	-2774.17512982	Eh
Kinetic Energy	1384.43971746	Eh
Virial Ratio	2.00382515
Dispersion correction	-0.026982512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.71316	0.00560	1.71876
y	-7.14711	7.43197	0.28486
z	9.23053	-7.81574	1.41479
μ [Debye]			5.70458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73541236	Eh
Final Single Point Energy	-1389.76239487
CPCM Dielectric	-0.05722481	Eh
Nuclear Repulsion	2142.29400276	Eh
Dispersion correction	-0.026982512	Eh

Report data

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