bialaphos_CONF128_octanol

Title:	bialaphos_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357806
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_CONF128_octanol
P	2.985002	-1.356681	0.467472
O	2.635515	0.101320	-0.101708
O	2.363110	-1.677356	1.804874
O	-1.819098	-1.591517	-0.488993
O	0.166137	1.053834	-0.372646
O	-2.723086	4.173572	0.575900
O	-2.682974	4.880435	-1.538439
N	-0.395520	-1.203378	1.208335
N	-0.692150	-4.181659	-0.837316
N	-1.942576	1.735395	0.034712
C	1.095597	-2.564215	-1.298329
C	0.059646	-3.081812	-0.269060
C	2.548957	-2.552434	-0.827016
C	-0.819443	-1.907001	0.148341
C	-0.969540	0.081986	1.515221
C	4.779778	-1.314043	0.525220
C	-0.868352	0.990987	0.293049
C	-0.224824	0.722798	2.679202
C	-2.055071	2.618671	-1.100640
C	-2.970690	2.028364	-2.170565
C	-2.518475	4.012161	-0.718688
H	1.046092	-3.230339	-2.161019
H	0.823765	-1.575195	-1.676044
H	0.585306	-3.464631	0.609256
H	3.195545	-2.338180	-1.682505
H	2.837859	-3.541825	-0.461552
H	-2.020864	-0.036887	1.792720
H	0.504737	-1.441431	1.626204
H	5.159362	-2.296956	0.804010
H	5.108382	-0.595304	1.276503
H	5.208295	-1.037223	-0.437313
H	-1.254899	-3.843006	-1.609754
H	-1.348515	-4.537808	-0.152366
H	-0.297989	0.093046	3.565716
H	0.830329	0.868081	2.447354
H	-0.658639	1.692199	2.920814
H	-1.056451	2.741763	-1.525051
H	-2.781822	1.547567	0.564767
H	1.676212	0.357154	-0.138235
H	-2.998734	2.660563	-3.055962
H	-2.598260	1.048339	-2.466131
H	-3.989490	1.909009	-1.799324
H	-3.022192	5.079505	0.754779

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	1.796211
P1	O2	1.603706
P1	O3	1.509379
P1	C13	1.815395
O2	H39	0.993503
O4	C14	1.226799
O5	C17	1.231774
O6	C21	1.320559
O6	H43	0.970658
O7	C21	1.205384
N8	H28	1.020660
N8	C14	1.341038
N8	C15	1.440777
N9	H33	1.013318
N9	H32	1.013920
N9	C12	1.448370
N10	C19	1.442864
N10	H38	1.010233
N10	C17	1.332231
C11	C13	1.527917
C11	H23	1.093033
C11	H22	1.091057
C11	C12	1.549353
C12	H24	1.092844
C12	C14	1.525517
C13	H26	1.093583
C13	H25	1.093546
C15	C17	1.526508
C15	H27	1.093809
C15	C18	1.523185
C16	H30	1.090409
C16	H31	1.089370
C16	H29	1.089920
C18	H35	1.090050
C18	H34	1.089884
C18	H36	1.089179
C19	C21	1.517381
C19	C20	1.526945
C19	H37	1.092025
C20	H40	1.088297
C20	H42	1.090880
C20	H41	1.089271

Solvation input


CPCM Dielectric	-0.05707963Eh
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	-1389.73368727	Eh
Nuclear Repulsion	2072.95090553	Eh
Electronic Energy	-3462.68459280	Eh
One Electron Energy	-6028.00465746	Eh
Two Electron Energy	2565.32006466	Eh
Potential Energy	-2774.17073598	Eh
Kinetic Energy	1384.43704871	Eh
Virial Ratio	2.00382584
Dispersion correction	-0.024882422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00736	-2.40332	-0.39597
y	-7.80434	8.13410	0.32976
z	-1.33801	2.22290	0.88490
μ [Debye]			2.60280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73368727	Eh
Final Single Point Energy	-1389.75856969
CPCM Dielectric	-0.05707963	Eh
Nuclear Repulsion	2072.95090553	Eh
Dispersion correction	-0.024882422	Eh

Report data

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