bialaphos_CONF2_octanol

Title:	bialaphos_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357797
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_CONF2_octanol
P	2.913486	-0.057074	-0.131825
O	3.003764	0.860078	-1.450167
O	2.540881	0.737378	1.105871
O	-0.869692	-1.042801	1.642932
O	-1.486055	0.228590	-1.575443
O	0.221790	1.811898	0.972459
O	0.700323	2.497565	-1.103976
N	-2.080450	-1.999895	0.002947
N	-0.187913	-3.764133	-0.608855
N	-2.376815	1.482162	0.048894
C	1.452244	-2.319937	0.659581
C	0.069159	-2.986355	0.588012
C	1.701325	-1.348675	-0.500319
C	-1.007628	-1.921362	0.800281
C	-3.018979	-0.903501	-0.137230
C	4.538957	-0.799125	-0.029573
C	-2.228041	0.324456	-0.605515
C	-3.929777	-0.712213	1.064950
C	-1.571744	2.632174	-0.313626
C	-1.925466	3.817616	0.571460
C	-0.086427	2.296440	-0.196109
H	1.544257	-1.811708	1.620066
H	2.214485	-3.101756	0.652221
H	-0.010323	-3.666503	1.442156
H	0.788990	-0.814535	-0.784357
H	2.032703	-1.875086	-1.398840
H	-3.651788	-1.165480	-0.988679
H	-2.066433	-2.731137	-0.693693
H	4.568456	-1.500422	0.804589
H	5.293846	-0.030886	0.138667
H	4.779386	-1.338647	-0.945417
H	0.308392	-4.644275	-0.564614
H	0.149192	-3.281624	-1.434151
H	-4.443122	-1.648407	1.282820
H	-3.395741	-0.408912	1.963779
H	-4.697969	0.031405	0.848162
H	-1.761750	2.894003	-1.356117
H	-2.884152	1.510729	0.920383
H	2.260764	1.499652	-1.483844
H	-2.969524	4.095916	0.428246
H	-1.769895	3.595736	1.627552
H	-1.313947	4.680928	0.311290
H	1.172167	1.453617	1.038486

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	1.789763
P1	O2	1.608522
P1	O3	1.517195
P1	C13	1.809242
O2	H39	0.980937
O4	C14	1.225135
O5	C17	1.224946
O6	C21	1.302048
O6	H43	1.017812
O7	C21	1.218051
N8	C14	1.338976
N8	H28	1.010059
N8	C15	1.450023
N9	H32	1.011398
N9	C12	1.450350
N9	H33	1.013690
N10	C17	1.338158
N10	C19	1.449858
N10	H38	1.008811
C11	H23	1.091928
C11	H22	1.090548
C11	C13	1.533219
C11	C12	1.536932
C12	H24	1.094751
C12	C14	1.529293
C13	H26	1.092822
C13	H25	1.094686
C15	H27	1.092724
C15	C18	1.520323
C15	C17	1.533868
C16	H31	1.089798
C16	H30	1.090116
C16	H29	1.090190
C18	H36	1.090910
C18	H35	1.088614
C18	H34	1.089702
C19	C21	1.527316
C19	H37	1.091533
C19	C20	1.521108
C20	H42	1.089473
C20	H41	1.090304
C20	H40	1.089962

Solvation input


CPCM Dielectric	-0.06066121Eh
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	-1389.73538053	Eh
Nuclear Repulsion	2164.20482496	Eh
Electronic Energy	-3553.94020549	Eh
One Electron Energy	-6212.19542685	Eh
Two Electron Energy	2658.25522135	Eh
Potential Energy	-2774.16058925	Eh
Kinetic Energy	1384.42520872	Eh
Virial Ratio	2.00383565
Dispersion correction	-0.026844765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.09824	6.10605	-0.99219
y	-6.92841	4.48295	-2.44546
z	2.84141	-3.14963	-0.30822
μ [Debye]			6.75358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73538053	Eh
Final Single Point Energy	-1389.7622253
CPCM Dielectric	-0.06066121	Eh
Nuclear Repulsion	2164.20482496	Eh
Dispersion correction	-0.026844765	Eh

Report data

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