bialaphos_CONF143_water

Title:	bialaphos_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357780
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_CONF143_water
P	2.742641	-1.090692	0.637104
O	2.259623	0.337200	0.087559
O	2.040155	-1.535727	1.900185
O	-1.901120	-1.915496	-0.832148
O	-0.253430	0.919993	-0.466236
O	-0.812054	4.281252	-1.683008
O	-1.035979	3.830406	0.494914
N	-0.713454	-1.423173	1.012148
N	-0.379603	-4.304896	-1.166148
N	-2.389010	1.492577	-0.156230
C	1.200198	-2.437259	-1.359492
C	0.144141	-3.143819	-0.474985
C	2.583784	-2.268518	-0.734265
C	-0.926870	-2.121722	-0.111461
C	-1.460073	-0.221785	1.289568
C	4.503653	-0.839643	0.875399
C	-1.319449	0.761391	0.137092
C	-0.933687	0.437784	2.559057
C	-2.320662	2.568577	-1.113757
C	-3.686181	3.228844	-1.260078
C	-1.308870	3.606178	-0.657753
H	1.330593	-3.048597	-2.253483
H	0.838517	-1.471185	-1.719472
H	0.621542	-3.495657	0.442299
H	3.280558	-1.932611	-1.506785
H	2.960308	-3.230812	-0.376697
H	-2.517043	-0.460728	1.429523
H	0.173638	-1.549491	1.498772
H	4.673662	-0.122558	1.678488
H	4.982969	-0.475451	-0.032113
H	4.968155	-1.784725	1.156214
H	-0.853557	-4.000025	-2.009067
H	-1.092221	-4.743182	-0.594300
H	0.121533	0.695585	2.465757
H	-1.489707	1.348075	2.776444
H	-1.049870	-0.236037	3.407103
H	-2.010608	2.177418	-2.084907
H	-3.242708	1.355614	0.365879
H	1.284091	0.446096	-0.073933
H	-4.026614	3.649973	-0.314116
H	-3.646484	4.027087	-1.998350
H	-4.418189	2.497516	-1.599850
H	-0.224882	4.988547	-1.371279

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	O3	1.512255
P1	O2	1.604426
P1	C16	1.794707
P1	C13	1.814707
O2	H39	0.994787
O4	C14	1.229261
O5	C17	1.235134
O6	C21	1.324273
O6	H43	0.970676
O7	C21	1.205566
N8	H28	1.019653
N8	C15	1.441435
N8	C14	1.340155
N9	C12	1.449177
N9	H33	1.013375
N9	H32	1.013948
N10	H38	1.010028
N10	C19	1.441980
N10	C17	1.328394
C11	C12	1.548172
C11	H22	1.090851
C11	C13	1.527643
C11	H23	1.092565
C12	H24	1.092296
C12	C14	1.524433
C13	H25	1.093213
C13	H26	1.093451
C15	H27	1.092642
C15	C18	1.524374
C15	C17	1.521385
C16	H29	1.089984
C16	H30	1.089017
C16	H31	1.089862
C18	H36	1.089365
C18	H35	1.088598
C18	H34	1.090255
C19	C21	1.519302
C19	H37	1.091912
C19	C20	1.523812
C20	H41	1.088032
C20	H42	1.089092
C20	H40	1.089995

Solvation input


CPCM Dielectric	-0.07309384Eh
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	-1389.73905741	Eh
Nuclear Repulsion	2101.53882235	Eh
Electronic Energy	-3491.27787976	Eh
One Electron Energy	-6086.28055804	Eh
Two Electron Energy	2595.00267827	Eh
Potential Energy	-2774.18065293	Eh
Kinetic Energy	1384.44159551	Eh
Virial Ratio	2.00382642
Dispersion correction	-0.025177985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79809	1.11564	-0.68245
y	-3.44172	4.66799	1.22627
z	-1.03143	0.29719	-0.73424
μ [Debye]			4.02584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73905741	Eh
Final Single Point Energy	-1389.7642354
CPCM Dielectric	-0.07309384	Eh
Nuclear Repulsion	2101.53882235	Eh
Dispersion correction	-0.025177985	Eh

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