bialaphos_CONF82_water

Title:	bialaphos_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357767
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_water
P	2.903480	-1.407643	0.517812
O	2.542606	0.057376	-0.025149
O	2.218101	-1.778253	1.814453
O	-1.817946	-1.640691	-0.762373
O	0.111569	0.968045	-0.451459
O	-2.233108	5.192916	-1.010715
O	-2.829641	4.173463	0.885023
N	-0.518380	-1.319591	1.044850
N	-0.664060	-4.225094	-1.106994
N	-1.937009	1.777814	0.020335
C	1.149792	-2.595899	-1.401452
C	0.047194	-3.139344	-0.461820
C	2.564740	-2.578231	-0.825397
C	-0.858551	-1.978001	-0.070565
C	-1.113031	-0.047989	1.365396
C	4.689110	-1.323739	0.675162
C	-0.929836	0.931835	0.211490
C	-0.452562	0.534426	2.609383
C	-1.920639	2.864307	-0.928234
C	-2.780668	2.558782	-2.153603
C	-2.378191	4.131642	-0.232911
H	1.173798	-3.246216	-2.276981
H	0.895110	-1.604278	-1.783304
H	0.511987	-3.543125	0.440471
H	3.268862	-2.341350	-1.627406
H	2.839030	-3.570987	-0.457580
H	-2.181138	-0.174751	1.560654
H	0.357056	-1.565465	1.507089
H	5.076118	-2.305115	0.948184
H	4.961175	-0.616488	1.458868
H	5.157997	-1.014548	-0.258090
H	-1.141637	-3.865564	-1.925603
H	-1.393545	-4.561566	-0.488980
H	-0.905136	1.489716	2.869338
H	-0.584899	-0.138856	3.455582
H	0.615409	0.691144	2.456450
H	-0.890138	3.020665	-1.250976
H	-2.772517	1.656680	0.574783
H	1.578221	0.283779	-0.132994
H	-2.713985	3.354018	-2.893765
H	-2.429543	1.639036	-2.618690
H	-3.827478	2.427419	-1.878767
H	-2.549661	5.989926	-0.556160

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	1.794512
P1	O2	1.603533
P1	O3	1.512737
P1	C13	1.813624
O2	H39	0.996457
O4	C14	1.229965
O5	C17	1.235045
O6	C21	1.323756
O6	H43	0.970593
O7	C21	1.206372
N8	H28	1.020053
N8	C14	1.339168
N8	C15	1.439907
N9	H33	1.013560
N9	H32	1.013638
N9	C12	1.449477
N10	H38	1.010030
N10	C19	1.442400
N10	C17	1.329142
C11	C12	1.547244
C11	H22	1.090889
C11	H23	1.092697
C11	C13	1.527818
C12	H24	1.092337
C12	C14	1.523867
C13	H25	1.093215
C13	H26	1.093658
C15	C17	1.524833
C15	H27	1.093182
C15	C18	1.524116
C16	H30	1.090146
C16	H31	1.089226
C16	H29	1.089686
C18	H35	1.089438
C18	H36	1.090189
C18	H34	1.088567
C19	C21	1.516234
C19	H37	1.091120
C19	C20	1.527915
C20	H40	1.088433
C20	H42	1.090230
C20	H41	1.088819

Solvation input


CPCM Dielectric	-0.06866794Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1389.73720788	Eh
Nuclear Repulsion	2068.27000375	Eh
Electronic Energy	-3458.00721163	Eh
One Electron Energy	-6019.10333295	Eh
Two Electron Energy	2561.09612132	Eh
Potential Energy	-2774.16584858	Eh
Kinetic Energy	1384.42864070	Eh
Virial Ratio	2.00383448
Dispersion correction	-0.024696859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37590	-2.46737	-0.09147
y	-6.12602	7.49125	1.36523
z	-3.47454	2.83854	-0.63600
μ [Debye]			3.83528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73720788	Eh
Final Single Point Energy	-1389.76190474
CPCM Dielectric	-0.06866794	Eh
Nuclear Repulsion	2068.27000375	Eh
Dispersion correction	-0.024696859	Eh

Report data

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