bialaphos_CONF8_octanol

Title:	bialaphos_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357789
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_CONF8_octanol
P	2.248883	-0.194135	0.386664
O	2.117157	-0.176877	-1.219385
O	1.026214	0.279128	1.130389
O	-0.212943	-1.627309	-1.322742
O	-3.230042	1.483288	-1.135122
O	0.084281	2.220915	-1.903858
O	1.185014	3.526161	-0.470430
N	-1.655064	-1.405775	0.387388
N	-0.353716	-4.193346	0.573231
N	-1.400895	1.322821	0.187839
C	1.728920	-2.981254	0.330086
C	0.253676	-2.872127	0.707932
C	2.667604	-1.890520	0.850494
C	-0.528695	-1.882090	-0.158266
C	-2.673767	-0.691068	-0.351837
C	3.692424	0.837716	0.650677
C	-2.444216	0.816281	-0.473439
C	-4.037510	-0.958217	0.273261
C	-1.013962	2.712651	0.126769
C	-0.794723	3.291178	1.513397
C	0.215591	2.869204	-0.757129
H	2.083937	-3.924822	0.746340
H	1.827547	-3.074282	-0.753964
H	0.168366	-2.574863	1.757283
H	3.679628	-2.100617	0.495074
H	2.709340	-1.913472	1.942879
H	-2.681763	-1.070953	-1.376275
H	-1.851789	-1.634211	1.351881
H	4.551463	0.486552	0.080231
H	3.952171	0.838208	1.709184
H	3.465882	1.862774	0.354850
H	-0.338637	-4.485152	-0.398109
H	-1.326506	-4.171926	0.854212
H	-4.824666	-0.478114	-0.303615
H	-4.241191	-2.028719	0.287999
H	-4.089153	-0.583635	1.297006
H	-1.819049	3.266881	-0.364824
H	-0.720414	0.709525	0.632657
H	1.330929	-0.686617	-1.512336
H	-1.707935	3.188819	2.098489
H	0.009325	2.781505	2.043914
H	-0.552141	4.351464	1.463128
H	0.878013	2.340547	-2.448555

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	O2	1.611534
P1	C13	1.807813
P1	C16	1.793943
P1	O3	1.507324
O2	H39	0.981738
O4	C14	1.233133
O5	C17	1.224845
O6	H43	0.970060
O6	C21	1.323823
O7	C21	1.205641
N8	H28	1.010510
N8	C15	1.447417
N8	C14	1.339150
N9	H33	1.012783
N9	H32	1.014337
N9	C12	1.460373
N10	H38	1.018356
N10	C17	1.335062
N10	C19	1.443979
C11	C12	1.526768
C11	H23	1.092495
C11	C13	1.530246
C11	H22	1.090699
C12	H24	1.093975
C12	C14	1.530548
C13	H26	1.093423
C13	H25	1.093004
C15	C18	1.523782
C15	H27	1.092634
C15	C17	1.529569
C16	H31	1.090678
C16	H30	1.089911
C16	H29	1.089345
C18	H36	1.091344
C18	H35	1.089806
C18	H34	1.087612
C19	H37	1.094075
C19	C20	1.518386
C19	C21	1.522362
C20	H40	1.089388
C20	H42	1.088843
C20	H41	1.089820

Solvation input


CPCM Dielectric	-0.05828651Eh
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	-1389.73258051	Eh
Nuclear Repulsion	2173.65270222	Eh
Electronic Energy	-3563.38528272	Eh
One Electron Energy	-6229.80339806	Eh
Two Electron Energy	2666.41811534	Eh
Potential Energy	-2774.17232643	Eh
Kinetic Energy	1384.43974592	Eh
Virial Ratio	2.00382309
Dispersion correction	-0.027161493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70556	2.80930	1.10374
y	-8.57144	5.94745	-2.62399
z	9.42485	-7.74265	1.68220
μ [Debye]			8.40462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73258051	Eh
Final Single Point Energy	-1389.759742
CPCM Dielectric	-0.05828651	Eh
Nuclear Repulsion	2173.65270222	Eh
Dispersion correction	-0.027161493	Eh

Report data

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