bialaphos_CONF154_water

Title:	bialaphos_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357778
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_CONF154_water
P	2.857082	-1.254227	0.521288
O	2.426692	0.169422	-0.080436
O	2.214499	-1.581239	1.850516
O	-1.907958	-1.845641	-0.595070
O	-0.054287	0.943563	-0.510264
O	-1.133660	3.907040	0.480045
O	-1.785304	4.965788	-1.372136
N	-0.581875	-1.279217	1.130520
N	-0.569651	-4.358070	-0.775907
N	-2.183247	1.590320	-0.196872
C	1.097230	-2.618029	-1.262851
C	0.071991	-3.172456	-0.244315
C	2.532567	-2.502462	-0.754338
C	-0.906560	-2.053925	0.086935
C	-1.247845	-0.020386	1.351066
C	4.641967	-1.100260	0.625037
C	-1.112139	0.868543	0.120876
C	-0.623084	0.694481	2.542413
C	-2.190893	2.608474	-1.218567
C	-3.578541	2.739066	-1.829500
C	-1.692240	3.955830	-0.716445
H	1.113396	-3.303943	-2.111047
H	0.775593	-1.657265	-1.672314
H	0.594346	-3.466438	0.668231
H	3.189482	-2.266492	-1.595585
H	2.873480	-3.461501	-0.354599
H	-2.307226	-0.190424	1.557738
H	0.320831	-1.426832	1.580864
H	5.069624	-2.050818	0.942911
H	4.909405	-0.340180	1.359100
H	5.074989	-0.830808	-0.337255
H	-1.106169	-4.103636	-1.597919
H	-1.245023	-4.702022	-0.103033
H	-1.114471	1.650124	2.717488
H	-0.735900	0.091437	3.442525
H	0.439454	0.879354	2.381871
H	-1.494839	2.310164	-2.007171
H	-3.014422	1.492584	0.370179
H	1.451903	0.347448	-0.172989
H	-3.881973	1.787029	-2.260961
H	-4.318799	3.033569	-1.084772
H	-3.580150	3.479563	-2.625612
H	-0.814663	4.787482	0.735584

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	1.512183
P1	C16	1.794515
P1	O2	1.604395
P1	C13	1.814007
O2	H39	0.995225
O4	C14	1.229354
O5	C17	1.234106
O6	H43	0.970689
O6	C21	1.321356
O7	C21	1.207728
N8	H28	1.019548
N8	C15	1.441115
N8	C14	1.339650
N9	C12	1.449129
N9	H33	1.013504
N9	H32	1.014047
N10	C17	1.330112
N10	H38	1.010916
N10	C19	1.442413
C11	C13	1.527132
C11	H22	1.090952
C11	H23	1.092784
C11	C12	1.547876
C12	H24	1.091797
C12	C14	1.522629
C13	H26	1.093512
C13	H25	1.093122
C15	C18	1.523374
C15	C17	1.523804
C15	H27	1.092664
C16	H30	1.089997
C16	H31	1.089091
C16	H29	1.089722
C18	H36	1.090385
C18	H34	1.088745
C18	H35	1.089308
C19	C21	1.521890
C19	C20	1.521795
C19	H37	1.093333
C20	H42	1.087259
C20	H40	1.088395
C20	H41	1.090566

Solvation input


CPCM Dielectric	-0.07317981Eh
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	-1389.73695520	Eh
Nuclear Repulsion	2085.40905841	Eh
Electronic Energy	-3475.14601361	Eh
One Electron Energy	-6053.16225145	Eh
Two Electron Energy	2578.01623783	Eh
Potential Energy	-2774.17679618	Eh
Kinetic Energy	1384.43984098	Eh
Virial Ratio	2.00382618
Dispersion correction	-0.024970538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75972	0.42042	-0.33930
y	-5.89769	6.39454	0.49685
z	-0.55962	1.37751	0.81789
μ [Debye]			2.58079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.7369552	Eh
Final Single Point Energy	-1389.76192574
CPCM Dielectric	-0.07317981	Eh
Nuclear Repulsion	2085.40905841	Eh
Dispersion correction	-0.024970538	Eh

Report data

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