bialaphos_CONF37_octanol

Title:	bialaphos_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357794
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_CONF37_octanol
P	2.280155	-0.197004	0.601182
O	2.875469	1.166188	-0.025102
O	1.075958	0.010492	1.481912
O	-1.128103	-2.380539	-1.452565
O	-3.273593	1.343395	-0.833561
O	-0.376548	4.058287	-1.835496
O	0.711655	2.124908	-1.653882
N	-1.508469	-1.458166	0.574945
N	0.006267	-4.371872	0.416213
N	-1.257175	1.285551	0.185982
C	1.626920	-2.719570	-0.528551
C	0.374995	-2.967550	0.317100
C	1.969609	-1.261147	-0.830399
C	-0.820178	-2.234547	-0.275937
C	-2.684442	-0.710559	0.210301
C	3.698624	-0.846913	1.488318
C	-2.412023	0.732520	-0.214413
C	-3.676694	-0.700931	1.369023
C	-0.981770	2.684326	-0.021669
C	-0.263258	3.294771	1.181609
C	-0.131708	2.899261	-1.258742
H	2.472700	-3.204628	-0.033586
H	1.501853	-3.230880	-1.486605
H	0.548896	-2.613232	1.334854
H	1.179274	-0.784442	-1.418421
H	2.867424	-1.228039	-1.452834
H	-3.147722	-1.199798	-0.647275
H	-1.178484	-1.385273	1.525987
H	4.003811	-0.146682	2.267019
H	4.543332	-1.024527	0.823170
H	3.430233	-1.788080	1.968717
H	0.745802	-4.876446	0.890294
H	-0.057573	-4.771420	-0.513582
H	-3.950564	-1.721347	1.636392
H	-3.252463	-0.216664	2.250665
H	-4.586412	-0.169131	1.095492
H	-1.928539	3.206747	-0.160109
H	-0.541479	0.728630	0.651873
H	2.232129	1.605921	-0.612140
H	-0.879726	3.176721	2.072103
H	0.700681	2.820740	1.364964
H	-0.094753	4.360453	1.029798
H	0.226897	4.204464	-2.582086

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	1.794839
P1	O3	1.506264
P1	O2	1.613977
P1	C13	1.810597
O2	H39	0.975636
O4	C14	1.224984
O5	C17	1.224261
O6	C21	1.317548
O6	H43	0.971036
O7	C21	1.211206
N8	C14	1.341832
N8	C15	1.440415
N8	H28	1.009299
N9	H33	1.014018
N9	C12	1.455302
N9	H32	1.013045
N10	H38	1.019527
N10	C19	1.440673
N10	C17	1.341579
C11	C12	1.530992
C11	C13	1.528249
C11	H23	1.093136
C11	H22	1.093442
C12	H24	1.091607
C12	C14	1.522309
C13	H26	1.092974
C13	H25	1.094371
C15	H27	1.090605
C15	C18	1.525547
C15	C17	1.528748
C16	H30	1.089725
C16	H29	1.090797
C16	H31	1.090235
C18	H36	1.088677
C18	H35	1.091686
C18	H34	1.089835
C19	C20	1.528653
C19	H37	1.090166
C19	C21	1.516296
C20	H42	1.089550
C20	H40	1.089472
C20	H41	1.089726

Solvation input


CPCM Dielectric	-0.05931798Eh
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	-1389.73366528	Eh
Nuclear Repulsion	2135.52709805	Eh
Electronic Energy	-3525.26076333	Eh
One Electron Energy	-6153.01526580	Eh
Two Electron Energy	2627.75450247	Eh
Potential Energy	-2774.15836148	Eh
Kinetic Energy	1384.42469620	Eh
Virial Ratio	2.00383478
Dispersion correction	-0.026715851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.76642	0.38380	3.15022
y	-7.56909	7.72972	0.16063
z	9.19969	-7.77824	1.42145
μ [Debye]			8.79411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73366528	Eh
Final Single Point Energy	-1389.76038113
CPCM Dielectric	-0.05931798	Eh
Nuclear Repulsion	2135.52709805	Eh
Dispersion correction	-0.026715851	Eh

Report data

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