bialaphos_CONF40_water

Title:	bialaphos_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357773
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_CONF40_water
P	2.249602	-0.204629	0.728746
O	2.784179	1.176392	0.076880
O	1.034313	-0.030932	1.606073
O	-1.014799	-2.413441	-1.467238
O	-3.089122	1.285144	-1.115212
O	-0.381299	4.045811	-1.765485
O	0.533489	2.011110	-1.753674
N	-1.584626	-1.528879	0.529984
N	-0.023028	-4.405066	0.510498
N	-1.284033	1.241795	0.234778
C	1.646038	-2.756679	-0.351735
C	0.344806	-2.998368	0.414847
C	1.987801	-1.303377	-0.681536
C	-0.807740	-2.278484	-0.264050
C	-2.701678	-0.755617	0.048123
C	3.693697	-0.772915	1.624277
C	-2.348143	0.675601	-0.348212
C	-3.810233	-0.711171	1.095194
C	-0.983678	2.635528	0.021572
C	-0.192446	3.221381	1.189407
C	-0.202210	2.838560	-1.261802
H	2.462143	-3.211122	0.215790
H	1.594841	-3.300810	-1.298182
H	0.452018	-2.630289	1.435327
H	1.215213	-0.844281	-1.305503
H	2.905657	-1.280215	-1.273683
H	-3.089390	-1.237209	-0.849330
H	-1.338915	-1.446843	1.506045
H	3.472743	-1.730621	2.095654
H	3.956796	-0.060927	2.406488
H	4.546159	-0.902450	0.958769
H	0.007824	-4.815677	-0.416429
H	0.691656	-4.883689	1.046182
H	-4.660768	-0.139457	0.728044
H	-4.155857	-1.719897	1.317298
H	-3.465416	-0.251896	2.022435
H	-1.920643	3.187783	-0.057972
H	-0.607539	0.685824	0.755282
H	2.142665	1.562455	-0.544411
H	-0.753329	3.092095	2.113693
H	0.780646	2.748295	1.305444
H	-0.035856	4.288494	1.041505
H	0.178962	4.176405	-2.547543

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	1.791741
P1	O3	1.508907
P1	O2	1.617999
P1	C13	1.806843
O2	H39	0.972927
O4	C14	1.228311
O5	C17	1.228365
O6	C21	1.320312
O6	H43	0.970856
O7	C21	1.211555
N8	C14	1.340130
N8	C15	1.441502
N8	H28	1.009851
N9	H33	1.013317
N9	C12	1.457138
N9	H32	1.014272
N10	C17	1.338948
N10	H38	1.018662
N10	C19	1.441583
C11	H22	1.092992
C11	C13	1.528940
C11	H23	1.092914
C11	C12	1.529466
C12	H24	1.090117
C12	C14	1.519045
C13	H26	1.092536
C13	H25	1.094073
C15	C17	1.526582
C15	H27	1.089804
C15	C18	1.525525
C16	H31	1.089207
C16	H30	1.089955
C16	H29	1.090054
C18	H34	1.088607
C18	H36	1.090692
C18	H35	1.089181
C19	C21	1.516233
C19	H37	1.090512
C19	C20	1.527452
C20	H42	1.088635
C20	H40	1.088857
C20	H41	1.088202

Solvation input


CPCM Dielectric	-0.07681253Eh
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	-1389.73577337	Eh
Nuclear Repulsion	2138.30722154	Eh
Electronic Energy	-3528.04299491	Eh
One Electron Energy	-6158.71862586	Eh
Two Electron Energy	2630.67563096	Eh
Potential Energy	-2774.15030183	Eh
Kinetic Energy	1384.41452846	Eh
Virial Ratio	2.00384368
Dispersion correction	-0.026885821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.63755	0.56132	3.19887
y	-7.30481	7.45964	0.15482
z	9.38926	-7.45678	1.93248
μ [Debye]			9.50755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73577337	Eh
Final Single Point Energy	-1389.76265919
CPCM Dielectric	-0.07681253	Eh
Nuclear Repulsion	2138.30722154	Eh
Dispersion correction	-0.026885821	Eh

Report data

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