bialaphos_CONF82_octanol

Title:	bialaphos_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357787
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_CONF82_octanol
P	2.924062	-1.388383	0.468221
O	2.583120	0.067197	-0.111461
O	2.229429	-1.727667	1.764404
O	-1.826441	-1.706384	-0.737106
O	0.119964	0.988455	-0.407206
O	-2.175747	5.211067	-0.987837
O	-2.758770	4.188185	0.908207
N	-0.512844	-1.311107	1.044623
N	-0.622470	-4.267057	-1.042106
N	-1.945829	1.781171	0.005739
C	1.151787	-2.609167	-1.401500
C	0.074398	-3.153506	-0.431353
C	2.578919	-2.580876	-0.856170
C	-0.853219	-2.002927	-0.052403
C	-1.157078	-0.063006	1.352170
C	4.712027	-1.317809	0.627168
C	-0.938899	0.937084	0.219588
C	-0.587360	0.517443	2.640926
C	-1.904838	2.877414	-0.929074
C	-2.776228	2.606623	-2.155085
C	-2.328754	4.147764	-0.215601
H	1.156391	-3.266708	-2.272370
H	0.884491	-1.620112	-1.782251
H	0.560544	-3.530286	0.471755
H	3.266468	-2.351130	-1.674740
H	2.863368	-3.568644	-0.482259
H	-2.230616	-0.224511	1.483547
H	0.373848	-1.524007	1.502705
H	5.092485	-2.295660	0.922222
H	4.986645	-0.597102	1.398056
H	5.188001	-1.029060	-0.309353
H	-1.159872	-3.934562	-1.834695
H	-1.297257	-4.647724	-0.389349
H	-1.074689	1.460759	2.883928
H	-0.756696	-0.169935	3.469360
H	0.484775	0.697346	2.557526
H	-0.870285	3.006984	-1.253257
H	-2.799589	1.647670	0.529176
H	1.621564	0.312132	-0.167254
H	-2.691386	3.406911	-2.888244
H	-2.451930	1.682004	-2.630353
H	-3.826188	2.499649	-1.880409
H	-2.467127	6.011257	-0.522746

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	1.796403
P1	O2	1.603429
P1	O3	1.509211
P1	C13	1.815262
O2	H39	0.993829
O4	C14	1.226343
O5	C17	1.231544
O6	C21	1.323017
O6	H43	0.970317
O7	C21	1.203949
N8	H28	1.020484
N8	C15	1.437838
N8	C14	1.340871
N9	C12	1.448668
N9	H32	1.013682
N9	H33	1.013083
N10	C19	1.441286
N10	H38	1.010304
N10	C17	1.331211
C11	H22	1.091236
C11	H23	1.093000
C11	C13	1.528035
C11	C12	1.548631
C12	H24	1.092660
C12	C14	1.525748
C13	H26	1.093804
C13	H25	1.093418
C15	H27	1.093539
C15	C17	1.526605
C15	C18	1.523940
C16	H30	1.090460
C16	H31	1.089495
C16	H29	1.089953
C18	H36	1.090318
C18	H34	1.089213
C18	H35	1.089709
C19	C21	1.517411
C19	H37	1.091871
C19	C20	1.528316
C20	H41	1.089022
C20	H40	1.088660
C20	H42	1.090553

Solvation input


CPCM Dielectric	-0.05541746Eh
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	-1389.73565066	Eh
Nuclear Repulsion	2064.22262499	Eh
Electronic Energy	-3453.95827566	Eh
One Electron Energy	-6010.93748461	Eh
Two Electron Energy	2556.97920896	Eh
Potential Energy	-2774.17939936	Eh
Kinetic Energy	1384.44374869	Eh
Virial Ratio	2.00382240
Dispersion correction	-0.024469323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.97748	-2.12770	-0.15022
y	-6.23548	7.54694	1.31146
z	-3.35909	2.77954	-0.57955
μ [Debye]			3.66439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73565066	Eh
Final Single Point Energy	-1389.76011999
CPCM Dielectric	-0.05541746	Eh
Nuclear Repulsion	2064.22262499	Eh
Dispersion correction	-0.024469323	Eh

Report data

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