bialaphos_CONF89_octanol

Title:	bialaphos_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357785
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_CONF89_octanol
P	2.908566	-1.421724	0.549398
O	2.613947	0.062849	0.021254
O	2.180783	-1.798586	1.817128
O	-1.792283	-1.533134	-0.780807
O	0.182606	1.051462	-0.328186
O	-2.479463	5.164876	-1.080513
O	-3.359049	4.032150	0.630792
N	-0.505170	-1.287750	1.046010
N	-0.693366	-4.122526	-1.199653
N	-1.873208	1.852773	0.103160
C	1.162254	-2.533648	-1.422390
C	0.036207	-3.078278	-0.509485
C	2.570797	-2.553557	-0.829635
C	-0.850539	-1.908919	-0.090147
C	-1.104789	-0.030965	1.406779
C	4.693116	-1.398652	0.754406
C	-0.876969	0.994254	0.299302
C	-0.494056	0.488481	2.702782
C	-1.827175	2.922268	-0.863898
C	-2.336840	2.473135	-2.234219
C	-2.640344	4.085558	-0.334679
H	1.184458	-3.168120	-2.310212
H	0.929464	-1.529080	-1.785438
H	0.480974	-3.526668	0.382831
H	3.287038	-2.308249	-1.618753
H	2.824255	-3.561018	-0.486770
H	-2.181158	-0.163335	1.553357
H	0.358435	-1.563561	1.516124
H	5.201345	-1.090245	-0.158681
H	5.043168	-2.394453	1.026682
H	4.963327	-0.710631	1.556325
H	-1.180762	-3.724769	-1.994991
H	-1.413153	-4.497565	-0.592900
H	-0.958934	1.429729	2.993141
H	-0.656688	-0.227329	3.508492
H	0.579374	0.653052	2.601953
H	-0.791604	3.256637	-0.960982
H	-2.738858	1.709499	0.604198
H	1.659524	0.331378	-0.063394
H	-1.749958	1.622633	-2.579008
H	-3.382642	2.168216	-2.184258
H	-2.240825	3.266413	-2.974108
H	-3.028627	5.892075	-0.746881

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	1.796435
P1	O2	1.603026
P1	O3	1.509580
P1	C13	1.815727
O2	H39	0.995086
O4	C14	1.226828
O5	C17	1.232766
O6	C21	1.321771
O6	H43	0.970417
O7	C21	1.204792
N8	H28	1.021221
N8	C14	1.340143
N8	C15	1.438473
N9	H33	1.013359
N9	H32	1.014065
N9	C12	1.448814
N10	H38	1.010404
N10	C19	1.442616
N10	C17	1.329669
C11	H23	1.093230
C11	H22	1.091456
C11	C12	1.548547
C11	C13	1.528315
C12	H24	1.093206
C12	C14	1.526291
C13	H26	1.093972
C13	H25	1.093565
C15	H27	1.094339
C15	C17	1.526264
C15	C18	1.523956
C16	H31	1.090624
C16	H29	1.089559
C16	H30	1.090087
C18	H35	1.089955
C18	H36	1.090643
C18	H34	1.089205
C19	C21	1.514781
C19	C20	1.529463
C19	H37	1.092536
C20	H42	1.089011
C20	H41	1.090492
C20	H40	1.089341

Solvation input


CPCM Dielectric	-0.05430181Eh
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	-1389.73596808	Eh
Nuclear Repulsion	2068.34939061	Eh
Electronic Energy	-3458.08535869	Eh
One Electron Energy	-6019.15922154	Eh
Two Electron Energy	2561.07386285	Eh
Potential Energy	-2774.16930398	Eh
Kinetic Energy	1384.43333590	Eh
Virial Ratio	2.00383018
Dispersion correction	-0.024697770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.71492	-3.65830	0.05663
y	-6.46948	7.76159	1.29211
z	-3.31397	2.83373	-0.48024
μ [Debye]			3.50675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73596808	Eh
Final Single Point Energy	-1389.76066585
CPCM Dielectric	-0.05430181	Eh
Nuclear Repulsion	2068.34939061	Eh
Dispersion correction	-0.024697770	Eh

Report data

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