bialaphos_CONF41_octanol

Title:	bialaphos_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357793
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_CONF41_octanol
P	3.046127	-0.153266	0.025164
O	3.098003	0.909769	-1.174670
O	2.204381	0.343914	1.190577
O	-1.884976	-2.934413	-0.570971
O	-2.228431	0.309973	-1.641111
O	0.087038	1.630354	0.786010
O	0.740445	2.252941	-1.263724
N	-1.856808	-1.171446	0.854226
N	0.626798	-3.736507	0.656265
N	-2.469906	1.813282	0.015424
C	0.928981	-1.806463	-0.808556
C	0.219710	-2.367089	0.434090
C	2.448900	-1.721997	-0.646199
C	-1.279116	-2.198712	0.194119
C	-3.090263	-0.532079	0.421759
C	4.769457	-0.377886	0.457365
C	-2.602702	0.579402	-0.509235
C	-3.944623	-0.115112	1.603186
C	-1.507393	2.733502	-0.553966
C	-1.611172	4.097306	0.112395
C	-0.099118	2.167902	-0.381536
H	0.704785	-2.464976	-1.651236
H	0.504993	-0.835741	-1.078906
H	0.519593	-1.782532	1.307594
H	2.949459	-1.866544	-1.606928
H	2.802308	-2.527586	0.002837
H	-3.644327	-1.244851	-0.187705
H	-1.252300	-0.603120	1.431554
H	5.343108	-0.737889	-0.396892
H	4.854223	-1.107232	1.262937
H	5.196464	0.566396	0.795629
H	0.260747	-4.327911	-0.080976
H	0.236027	-4.081275	1.524218
H	-4.824986	0.436144	1.271967
H	-4.288552	-1.001081	2.135985
H	-3.402624	0.502708	2.321990
H	-1.693560	2.843239	-1.621922
H	-2.694307	1.946710	0.991033
H	2.261817	1.432602	-1.265307
H	-2.603519	4.517134	-0.050329
H	-1.432682	4.038283	1.186879
H	-0.882819	4.785138	-0.315400
H	0.990440	1.155356	0.920680

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	1.790843
P1	O3	1.521155
P1	O2	1.603850
P1	C13	1.807851
O2	H39	0.990342
O4	C14	1.222164
O5	C17	1.222217
O6	H43	1.029512
O6	C21	1.298759
O7	C21	1.220800
N8	H28	1.010808
N8	C14	1.350831
N8	C15	1.455070
N9	C12	1.445817
N9	H33	1.012378
N9	H32	1.013546
N10	H38	1.009937
N10	C19	1.448254
N10	C17	1.347354
C11	C13	1.530898
C11	H22	1.092709
C11	C12	1.536729
C11	H23	1.093232
C12	H24	1.092999
C12	C14	1.527225
C13	H26	1.093215
C13	H25	1.092910
C15	H27	1.089255
C15	C18	1.516431
C15	C17	1.529659
C16	H30	1.089989
C16	H31	1.090150
C16	H29	1.090153
C18	H36	1.091853
C18	H34	1.090242
C18	H35	1.089543
C19	C21	1.527375
C19	H37	1.089601
C19	C20	1.521436
C20	H40	1.089719
C20	H41	1.090806
C20	H42	1.089321

Solvation input


CPCM Dielectric	-0.05817063Eh
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	-1389.73346086	Eh
Nuclear Repulsion	2134.76888557	Eh
Electronic Energy	-3524.50234643	Eh
One Electron Energy	-6151.06866579	Eh
Two Electron Energy	2626.56631936	Eh
Potential Energy	-2774.15621544	Eh
Kinetic Energy	1384.42275458	Eh
Virial Ratio	2.00383604
Dispersion correction	-0.026315142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13482	3.46569	0.33087
y	-0.00929	0.94954	0.94025
z	7.01874	-4.38303	2.63572
μ [Debye]			7.16253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73346086	Eh
Final Single Point Energy	-1389.759776
CPCM Dielectric	-0.05817063	Eh
Nuclear Repulsion	2134.76888557	Eh
Dispersion correction	-0.026315142	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License