bialaphos_CONF23_water

Title:	bialaphos_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357775
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_water
P	2.821283	0.000886	-0.211183
O	2.910169	0.834480	-1.584852
O	2.501810	0.886977	0.982395
O	-1.649287	-2.754503	-1.008554
O	-1.631971	0.315153	-1.407881
O	0.193027	1.937131	0.815094
O	0.682555	2.608882	-1.265285
N	-1.827885	-1.462023	0.837231
N	0.543560	-4.156027	-0.028495
N	-2.410594	1.786873	0.082379
C	1.141452	-1.942832	0.851379
C	0.047476	-3.006974	0.692829
C	1.556660	-1.272212	-0.457510
C	-1.220334	-2.396454	0.081625
C	-2.916356	-0.614838	0.381854
C	4.422794	-0.783079	-0.084840
C	-2.285727	0.542800	-0.393114
C	-3.801750	-0.229898	1.551548
C	-1.573827	2.840747	-0.454838
C	-1.816673	4.141359	0.295246
C	-0.106475	2.437885	-0.351697
H	0.807676	-1.182503	1.558651
H	2.002517	-2.430525	1.312793
H	-0.210217	-3.335341	1.703780
H	0.707395	-0.778132	-0.937197
H	1.952459	-1.990750	-1.179768
H	-3.511341	-1.178566	-0.338415
H	-1.379933	-1.178426	1.697924
H	4.422401	-1.466403	0.764379
H	5.196834	-0.032281	0.071701
H	4.650717	-1.350528	-0.986265
H	0.692490	-3.909917	-1.000182
H	-0.169910	-4.874292	-0.041264
H	-3.243805	0.275319	2.341936
H	-4.613989	0.421090	1.230663
H	-4.250008	-1.123302	1.983139
H	-1.799034	2.990879	-1.511481
H	-2.868561	1.950115	0.967119
H	2.186958	1.494820	-1.639179
H	-1.614730	4.036173	1.361305
H	-1.176405	4.929184	-0.098745
H	-2.850884	4.459566	0.169016
H	1.145843	1.579531	0.882698

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	1.787569
P1	O3	1.520476
P1	O2	1.609269
P1	C13	1.811278
O2	H39	0.980834
O4	C14	1.225027
O5	C17	1.228402
O6	H43	1.019954
O6	C21	1.304553
O7	C21	1.219201
N8	C14	1.346559
N8	C15	1.452536
N8	H28	1.010881
N9	H33	1.012476
N9	C12	1.444552
N9	H32	1.013374
N10	C17	1.337686
N10	C19	1.448942
N10	H38	1.009528
C11	C12	1.534379
C11	H23	1.091870
C11	H22	1.090752
C11	C13	1.528175
C12	C14	1.534160
C12	H24	1.093733
C13	H26	1.092982
C13	H25	1.093374
C15	C18	1.516669
C15	H27	1.091139
C15	C17	1.529181
C16	H30	1.089652
C16	H31	1.089272
C16	H29	1.090002
C18	H34	1.091449
C18	H36	1.088750
C18	H35	1.089259
C19	H37	1.090758
C19	C20	1.520918
C19	C21	1.525142
C20	H42	1.089395
C20	H40	1.090104
C20	H41	1.088963

Solvation input


CPCM Dielectric	-0.08235933Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1389.73886716	Eh
Nuclear Repulsion	2138.55412556	Eh
Electronic Energy	-3528.29299272	Eh
One Electron Energy	-6159.12644807	Eh
Two Electron Energy	2630.83345535	Eh
Potential Energy	-2774.15145253	Eh
Kinetic Energy	1384.41258537	Eh
Virial Ratio	2.00384732
Dispersion correction	-0.025994491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24331	4.99896	-1.24435
y	-2.58444	2.76620	0.18176
z	8.91176	-5.79126	3.12049
μ [Debye]			8.55152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73886716	Eh
Final Single Point Energy	-1389.76486165
CPCM Dielectric	-0.08235933	Eh
Nuclear Repulsion	2138.55412556	Eh
Dispersion correction	-0.025994491	Eh

Report data

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