bialaphos_CONF72_octanol

Title:	bialaphos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357791
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_CONF72_octanol
P	2.957018	-1.407032	0.558568
O	2.659769	0.097757	0.093118
O	2.236727	-1.831672	1.815430
O	-1.753066	-1.471691	-0.743192
O	0.216361	1.070072	-0.261691
O	-2.654584	4.970560	-1.294457
O	-3.409627	3.974948	0.556083
N	-0.449675	-1.298000	1.079766
N	-0.656900	-4.032432	-1.290762
N	-1.870532	1.797892	0.148790
C	1.199522	-2.436762	-1.448350
C	0.078384	-3.023733	-0.555283
C	2.611150	-2.480037	-0.864425
C	-0.804292	-1.874031	-0.077315
C	-1.031401	-0.042215	1.478679
C	4.742260	-1.394864	0.757029
C	-0.842860	0.981728	0.362964
C	-0.365442	0.464702	2.751263
C	-1.882412	2.796450	-0.891779
C	-2.390877	2.221674	-2.215223
C	-2.733403	3.964325	-0.440631
H	1.218015	-3.032129	-2.362602
H	0.963226	-1.418412	-1.767239
H	0.527927	-3.515023	0.311724
H	3.322781	-2.198870	-1.645625
H	2.867712	-3.501026	-0.567698
H	-2.100817	-0.171955	1.668482
H	0.418506	-1.591338	1.530874
H	5.247932	-1.039421	-0.140034
H	5.091814	-2.404004	0.975290
H	5.015338	-0.750926	1.593667
H	-1.155608	-3.594257	-2.057327
H	-1.368342	-4.440293	-0.695661
H	-0.816840	1.403596	3.068882
H	-0.494770	-0.257491	3.557342
H	0.702526	0.629865	2.607475
H	-0.863262	3.163822	-1.030752
H	-2.734688	1.623018	0.641700
H	1.705255	0.362956	0.005359
H	-2.317668	2.949705	-3.021265
H	-1.788456	1.357197	-2.491819
H	-3.429221	1.899325	-2.131352
H	-3.224649	5.702129	-1.010167

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	1.796281
P1	O2	1.602932
P1	O3	1.509583
P1	C13	1.815454
O2	H39	0.994550
O4	C14	1.226964
O5	C17	1.232862
O6	H43	0.970045
O6	C21	1.322021
O7	C21	1.204504
N8	H28	1.021413
N8	C14	1.340299
N8	C15	1.440324
N9	H33	1.013235
N9	H32	1.014066
N9	C12	1.448808
N10	H38	1.010102
N10	C19	1.442235
N10	C17	1.329701
C11	H23	1.092961
C11	C12	1.548888
C11	C13	1.528246
C11	H22	1.091174
C12	H24	1.093232
C12	C14	1.526232
C13	H25	1.093502
C13	H26	1.093750
C15	C17	1.526049
C15	H27	1.093850
C15	C18	1.523134
C16	H31	1.090500
C16	H29	1.089388
C16	H30	1.090041
C18	H35	1.089978
C18	H36	1.090188
C18	H34	1.089112
C19	C21	1.513820
C19	C20	1.529839
C19	H37	1.092219
C20	H40	1.088619
C20	H42	1.090459
C20	H41	1.089375

Solvation input


CPCM Dielectric	-0.05385499Eh
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	-1389.73550729	Eh
Nuclear Repulsion	2074.10097786	Eh
Electronic Energy	-3463.83648515	Eh
One Electron Energy	-6030.66349358	Eh
Two Electron Energy	2566.82700843	Eh
Potential Energy	-2774.18059124	Eh
Kinetic Energy	1384.44508395	Eh
Virial Ratio	2.00382133
Dispersion correction	-0.024977620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88879	-3.87772	0.01107
y	-6.76242	7.87158	1.10916
z	-3.41962	2.82382	-0.59580
μ [Debye]			3.20038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73550729	Eh
Final Single Point Energy	-1389.76048491
CPCM Dielectric	-0.05385499	Eh
Nuclear Repulsion	2074.10097786	Eh
Dispersion correction	-0.024977620	Eh

Report data

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