bialaphos_CONF149_octanol

Title:	bialaphos_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357803
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_CONF149_octanol
P	2.904622	-1.299653	0.446676
O	2.510988	0.126802	-0.168543
O	2.284205	-1.595720	1.790132
O	-1.890954	-1.774673	-0.515072
O	0.034585	0.999570	-0.468604
O	-1.625967	4.112510	0.650115
O	-2.284037	5.039011	-1.268487
N	-0.485487	-1.234793	1.154518
N	-0.643328	-4.323759	-0.736019
N	-2.090054	1.649590	-0.112924
C	1.068209	-2.646896	-1.277058
C	0.055158	-3.162682	-0.224395
C	2.519352	-2.553970	-0.808835
C	-0.876716	-2.009715	0.133168
C	-1.127427	0.028333	1.405895
C	4.697139	-1.197890	0.508625
C	-1.011891	0.924201	0.176674
C	-0.463970	0.726281	2.586451
C	-2.147597	2.647466	-1.151624
C	-3.401557	2.478969	-1.998816
C	-2.040502	4.063440	-0.604357
H	1.046691	-3.349884	-2.111669
H	0.755345	-1.686407	-1.694954
H	0.595102	-3.476629	0.672277
H	3.156181	-2.340556	-1.671844
H	2.852054	-3.517022	-0.410680
H	-2.183960	-0.131393	1.638736
H	0.420884	-1.413714	1.588266
H	5.119925	-0.952649	-0.465132
H	5.106708	-2.154536	0.833012
H	5.001432	-0.434993	1.226010
H	-1.226324	-4.050629	-1.519412
H	-1.277203	-4.679760	-0.030091
H	0.596455	0.900800	2.401907
H	-0.939127	1.687491	2.779464
H	-0.560539	0.118187	3.485704
H	-1.273717	2.510653	-1.794230
H	-2.919035	1.517875	0.449802
H	1.543555	0.352370	-0.215875
H	-4.307537	2.611966	-1.405933
H	-3.420173	3.197360	-2.815634
H	-3.418556	1.480117	-2.431993
H	-1.546759	5.036038	0.938779

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	1.796472
P1	O2	1.602565
P1	O3	1.509121
P1	C13	1.816054
O2	H39	0.994509
O4	C14	1.226433
O5	C17	1.231737
O6	H43	0.970827
O6	C21	1.322100
O7	C21	1.205038
N8	H28	1.020617
N8	C14	1.340418
N8	C15	1.439015
N9	H33	1.013345
N9	H32	1.013997
N9	C12	1.448358
N10	C19	1.441515
N10	H38	1.010554
N10	C17	1.331350
C11	C13	1.527640
C11	H23	1.093188
C11	H22	1.091435
C11	C12	1.549325
C12	H24	1.092759
C12	C14	1.524983
C13	H26	1.093932
C13	H25	1.093564
C15	C17	1.525422
C15	H27	1.093613
C15	C18	1.523489
C16	H31	1.090526
C16	H29	1.089538
C16	H30	1.090021
C18	H36	1.089844
C18	H34	1.090419
C18	H35	1.089474
C19	C21	1.521826
C19	C20	1.522676
C19	H37	1.093310
C20	H41	1.087945
C20	H40	1.090870
C20	H42	1.088869

Solvation input


CPCM Dielectric	-0.05834930Eh
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	-1389.73426524	Eh
Nuclear Repulsion	2076.39425356	Eh
Electronic Energy	-3466.12851880	Eh
One Electron Energy	-6034.97184613	Eh
Two Electron Energy	2568.84332734	Eh
Potential Energy	-2774.17907346	Eh
Kinetic Energy	1384.44480822	Eh
Virial Ratio	2.00382063
Dispersion correction	-0.024775839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31938	-0.56340	-0.24402
y	-6.88175	7.31953	0.43778
z	-1.08866	1.89711	0.80845
μ [Debye]			2.41777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73426524	Eh
Final Single Point Energy	-1389.75904108
CPCM Dielectric	-0.0583493	Eh
Nuclear Repulsion	2076.39425356	Eh
Dispersion correction	-0.024775839	Eh

Report data

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