bialaphos_CONF16_octanol

Title:	bialaphos_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357798
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_CONF16_octanol
P	2.277354	-0.165070	0.577579
O	2.845900	1.220845	-0.018764
O	1.093144	0.007444	1.493567
O	-1.191457	-2.261417	-1.435864
O	-3.266301	1.326719	-0.789693
O	-0.572238	3.933887	-2.023311
O	0.801517	2.230365	-1.630864
N	-1.488965	-1.443914	0.646013
N	0.148038	-4.372376	0.256315
N	-1.226987	1.300952	0.185659
C	1.609672	-2.654475	-0.623001
C	0.386830	-2.939001	0.245750
C	1.934910	-1.184960	-0.880216
C	-0.827754	-2.170367	-0.269013
C	-2.670761	-0.675461	0.350822
C	3.718818	-0.834833	1.411141
C	-2.395736	0.738714	-0.162355
C	-3.549877	-0.579584	1.593758
C	-0.967128	2.700065	-0.051387
C	-0.215114	3.330970	1.118586
C	-0.155131	2.905185	-1.316270
H	2.468406	-3.154175	-0.169712
H	1.460846	-3.127887	-1.597137
H	0.598270	-2.639890	1.274750
H	1.129443	-0.693951	-1.434310
H	2.817406	-1.126281	-1.522414
H	-3.226955	-1.185700	-0.436555
H	-1.102175	-1.382141	1.575997
H	4.550107	-0.982327	0.722323
H	3.468683	-1.793745	1.864900
H	4.035678	-0.158145	2.205816
H	-0.140941	-4.679567	-0.665478
H	-0.610534	-4.597594	0.888449
H	-4.462032	-0.025196	1.379495
H	-3.833403	-1.576321	1.931140
H	-3.029942	-0.075208	2.410345
H	-1.921499	3.213107	-0.166081
H	-0.510672	0.762206	0.672514
H	2.183830	1.665773	-0.587360
H	0.751826	2.858438	1.287144
H	-0.047085	4.392434	0.936955
H	-0.808363	3.235908	2.027185
H	0.003394	4.079696	-2.791840

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	1.794778
P1	O3	1.507033
P1	O2	1.612337
P1	C13	1.811797
O2	H39	0.979591
O4	C14	1.225606
O5	C17	1.223596
O6	C21	1.316098
O6	H43	0.971210
O7	C21	1.212240
N8	C14	1.342463
N8	C15	1.440243
N8	H28	1.009105
N9	H32	1.013695
N9	C12	1.453168
N9	H33	1.012792
N10	C19	1.442648
N10	H38	1.019991
N10	C17	1.342833
C11	C12	1.526770
C11	C13	1.526897
C11	H23	1.093256
C11	H22	1.092060
C12	H24	1.092252
C12	C14	1.526759
C13	H26	1.093005
C13	H25	1.094023
C15	H27	1.090715
C15	C18	1.525427
C15	C17	1.529340
C16	H31	1.090787
C16	H30	1.089944
C16	H29	1.089617
C18	H34	1.088706
C18	H36	1.091578
C18	H35	1.089816
C19	C20	1.527221
C19	H37	1.089583
C19	C21	1.517018
C20	H42	1.089281
C20	H41	1.089922
C20	H40	1.089344

Solvation input


CPCM Dielectric	-0.05711392Eh
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	-1389.73528735	Eh
Nuclear Repulsion	2140.37040627	Eh
Electronic Energy	-3530.10569362	Eh
One Electron Energy	-6162.49419808	Eh
Two Electron Energy	2632.38850446	Eh
Potential Energy	-2774.16417130	Eh
Kinetic Energy	1384.42888395	Eh
Virial Ratio	2.00383292
Dispersion correction	-0.026951444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72511	0.13663	1.86174
y	-7.04847	7.42151	0.37304
z	9.26519	-7.83214	1.43305
μ [Debye]			6.04654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73528735	Eh
Final Single Point Energy	-1389.76223879
CPCM Dielectric	-0.05711392	Eh
Nuclear Repulsion	2140.37040627	Eh
Dispersion correction	-0.026951444	Eh

Report data

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