bialaphos_CONF152_octanol

Title:	bialaphos_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357800
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_CONF152_octanol
P	2.872783	-1.280137	0.485790
O	2.481881	0.148307	-0.128138
O	2.224661	-1.590701	1.812954
O	-1.903921	-1.784900	-0.556893
O	-0.000507	0.991384	-0.472419
O	-1.323470	4.016395	0.560100
O	-2.148224	5.034522	-1.245071
N	-0.530145	-1.248111	1.139646
N	-0.632148	-4.316554	-0.790551
N	-2.134220	1.624566	-0.153213
C	1.077596	-2.622258	-1.279648
C	0.049862	-3.157926	-0.251304
C	2.520145	-2.527174	-0.785391
C	-0.895994	-2.015238	0.102845
C	-1.184721	0.010374	1.383276
C	4.662233	-1.166340	0.590719
C	-1.056199	0.907310	0.156488
C	-0.543648	0.712503	2.573718
C	-2.167608	2.634631	-1.181545
C	-3.482247	2.585709	-1.946245
C	-1.896041	4.028215	-0.631896
H	1.074254	-3.314660	-2.123261
H	0.765976	-1.658472	-1.690802
H	0.576305	-3.479578	0.650628
H	3.171676	-2.305321	-1.635209
H	2.849410	-3.491499	-0.387460
H	-2.243595	-0.156431	1.599690
H	0.374440	-1.418552	1.581763
H	4.942723	-0.412563	1.327263
H	5.106767	-0.902601	-0.368435
H	5.071326	-2.124806	0.910430
H	-1.204573	-4.035040	-1.578848
H	-1.275077	-4.686808	-0.100265
H	-1.027689	1.670591	2.760117
H	-0.649805	0.103762	3.471438
H	0.518333	0.894243	2.405484
H	-1.351338	2.428259	-1.879993
H	-2.968192	1.501216	0.403887
H	1.512961	0.363789	-0.192233
H	-3.617733	1.596244	-2.380474
H	-4.333811	2.796388	-1.297666
H	-3.486828	3.308848	-2.758833
H	-1.134261	4.923854	0.847598

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	1.796132
P1	O2	1.603173
P1	O3	1.509264
P1	C13	1.815312
O2	H39	0.994659
O4	C14	1.226469
O5	C17	1.231697
O6	H43	0.970534
O6	C21	1.322434
O7	C21	1.205087
N8	H28	1.021172
N8	C15	1.439309
N8	C14	1.340629
N9	C12	1.448566
N9	H33	1.013381
N9	H32	1.014067
N10	C19	1.441809
N10	C17	1.331353
N10	H38	1.010487
C11	C13	1.527835
C11	H23	1.093178
C11	H22	1.091382
C11	C12	1.549409
C12	H24	1.092741
C12	C14	1.525058
C13	H26	1.093932
C13	H25	1.093573
C15	C17	1.525130
C15	H27	1.093560
C15	C18	1.523520
C16	H29	1.090574
C16	H30	1.089562
C16	H31	1.090059
C18	H36	1.090475
C18	H35	1.089833
C18	H34	1.089483
C19	C21	1.522478
C19	C20	1.521655
C19	H37	1.093945
C20	H42	1.087773
C20	H41	1.090964
C20	H40	1.089014

Solvation input


CPCM Dielectric	-0.05847028Eh
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	-1389.73443596	Eh
Nuclear Repulsion	2081.50808615	Eh
Electronic Energy	-3471.24252210	Eh
One Electron Energy	-6045.26181609	Eh
Two Electron Energy	2574.01929399	Eh
Potential Energy	-2774.18005641	Eh
Kinetic Energy	1384.44562045	Eh
Virial Ratio	2.00382017
Dispersion correction	-0.024871921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07376	-0.10902	-0.18278
y	-6.55861	6.98788	0.42927
z	-0.94231	1.71016	0.76785
μ [Debye]			2.28376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73443596	Eh
Final Single Point Energy	-1389.75930788
CPCM Dielectric	-0.05847028	Eh
Nuclear Repulsion	2081.50808615	Eh
Dispersion correction	-0.024871921	Eh

Report data

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