bialaphos_CONF151_octanol

Title:	bialaphos_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357801
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_CONF151_octanol
P	2.888730	-1.297212	0.471418
O	2.494903	0.133622	-0.133399
O	2.261513	-1.607861	1.808512
O	-1.899473	-1.772282	-0.536212
O	0.021791	1.003429	-0.466821
O	-1.503420	4.085003	0.616202
O	-2.225514	5.041954	-1.264671
N	-0.504353	-1.237857	1.143530
N	-0.646328	-4.315568	-0.768643
N	-2.107864	1.643463	-0.127935
C	1.069946	-2.634078	-1.280372
C	0.047463	-3.158596	-0.241302
C	2.516394	-2.541369	-0.797978
C	-0.887417	-2.007755	0.115238
C	-1.149158	0.023585	1.396974
C	4.680451	-1.190174	0.546346
C	-1.029194	0.922410	0.170332
C	-0.490036	0.717955	2.582123
C	-2.156743	2.645710	-1.163655
C	-3.437078	2.522713	-1.978768
C	-1.981770	4.055696	-0.616434
H	1.058144	-3.332021	-2.119460
H	0.759250	-1.671591	-1.695344
H	0.579177	-3.479080	0.658137
H	3.160143	-2.319368	-1.653738
H	2.847776	-3.506929	-0.404963
H	-2.206481	-0.137736	1.625250
H	0.396290	-1.421006	1.587122
H	4.976933	-0.430914	1.270816
H	5.109395	-0.937341	-0.422755
H	5.090657	-2.147623	0.867704
H	-1.219205	-4.036886	-1.557412
H	-1.289293	-4.675640	-0.073087
H	0.571018	0.893600	2.401874
H	-0.966387	1.678115	2.776813
H	-0.589363	0.106683	3.478845
H	-1.304147	2.479835	-1.829107
H	-2.939335	1.513202	0.431041
H	1.527077	0.356373	-0.194143
H	-3.502878	1.524829	-2.410729
H	-4.323372	2.690745	-1.364240
H	-3.448038	3.240736	-2.796199
H	-1.374321	5.003863	0.903102

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	1.796479
P1	O2	1.602557
P1	O3	1.509213
P1	C13	1.816020
O2	H39	0.994985
O4	C14	1.226414
O5	C17	1.231705
O6	H43	0.971227
O6	C21	1.322524
O7	C21	1.205125
N8	H28	1.020527
N8	C14	1.340472
N8	C15	1.439181
N9	H33	1.013338
N9	H32	1.013907
N9	C12	1.448454
N10	C19	1.442083
N10	H38	1.010330
N10	C17	1.331319
C11	C13	1.527583
C11	H23	1.093213
C11	H22	1.091482
C11	C12	1.549276
C12	H24	1.092895
C12	C14	1.524978
C13	H26	1.093883
C13	H25	1.093628
C15	C17	1.525427
C15	H27	1.093648
C15	C18	1.523539
C16	H29	1.090520
C16	H30	1.089529
C16	H31	1.090068
C18	H36	1.089784
C18	H34	1.090494
C18	H35	1.089368
C19	C21	1.522540
C19	C20	1.522759
C19	H37	1.094194
C20	H42	1.088058
C20	H41	1.091511
C20	H40	1.089354

Solvation input


CPCM Dielectric	-0.05849296Eh
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	-1389.73431558	Eh
Nuclear Repulsion	2078.05836759	Eh
Electronic Energy	-3467.79268316	Eh
One Electron Energy	-6038.31627065	Eh
Two Electron Energy	2570.52358748	Eh
Potential Energy	-2774.16955401	Eh
Kinetic Energy	1384.43523843	Eh
Virial Ratio	2.00382761
Dispersion correction	-0.024813074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16248	-0.39713	-0.23465
y	-6.76156	7.20072	0.43916
z	-1.07298	1.85350	0.78052
μ [Debye]			2.35323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73431558	Eh
Final Single Point Energy	-1389.75912865
CPCM Dielectric	-0.05849296	Eh
Nuclear Repulsion	2078.05836759	Eh
Dispersion correction	-0.024813074	Eh

Report data

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