bialaphos_CONF37_water

Title:	bialaphos_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357774
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_CONF37_water
P	2.289658	-0.191450	0.634652
O	2.862190	1.191709	0.024071
O	1.083507	-0.004961	1.521762
O	-1.086693	-2.263844	-1.474237
O	-3.227573	1.302144	-0.903989
O	-0.416461	4.029053	-1.844744
O	0.645763	2.073212	-1.716645
N	-1.551740	-1.500347	0.596833
N	-0.009128	-4.357071	0.365059
N	-1.260817	1.254726	0.204075
C	1.631886	-2.697372	-0.524515
C	0.370305	-2.951676	0.301255
C	1.984576	-1.237808	-0.808647
C	-0.814118	-2.196816	-0.278600
C	-2.709216	-0.727902	0.222989
C	3.716247	-0.836149	1.507509
C	-2.397612	0.696708	-0.231509
C	-3.694120	-0.666030	1.385705
C	-0.977711	2.650946	-0.020372
C	-0.213229	3.260589	1.153993
C	-0.170408	2.858518	-1.286172
H	2.467664	-3.189008	-0.020294
H	1.520993	-3.199174	-1.489027
H	0.537227	-2.623090	1.327650
H	1.202541	-0.749451	-1.396922
H	2.889207	-1.203313	-1.420131
H	-3.195155	-1.219529	-0.620192
H	-1.245079	-1.457861	1.557922
H	4.010706	-0.151550	2.303082
H	4.560073	-0.983786	0.834884
H	3.460306	-1.794041	1.959878
H	0.728682	-4.862731	0.841217
H	-0.034619	-4.731464	-0.577232
H	-4.010745	-1.670750	1.662558
H	-3.247321	-0.191999	2.260761
H	-4.581140	-0.100088	1.107685
H	-1.922192	3.184446	-0.124421
H	-0.555497	0.702884	0.690632
H	2.221995	1.615105	-0.575537
H	-0.796517	3.151100	2.066781
H	0.755055	2.785056	1.301602
H	-0.047771	4.323982	0.988364
H	0.167396	4.173090	-2.607001

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	1.792393
P1	O3	1.508822
P1	O2	1.616704
P1	C13	1.808605
O2	H39	0.973983
O4	C14	1.228144
O5	C17	1.227851
O6	C21	1.320112
O6	H43	0.970913
O7	C21	1.211671
N8	C14	1.339977
N8	C15	1.440896
N8	H28	1.009722
N9	H33	1.014264
N9	C12	1.457112
N9	H32	1.013303
N10	C17	1.339186
N10	H38	1.019188
N10	C19	1.442205
C11	C12	1.529102
C11	C13	1.528217
C11	H23	1.092880
C11	H22	1.092918
C12	H24	1.090559
C12	C14	1.519508
C13	H26	1.092456
C13	H25	1.093681
C15	C17	1.527475
C15	H27	1.090316
C15	C18	1.525048
C16	H30	1.089157
C16	H29	1.090100
C16	H31	1.089817
C18	H36	1.088297
C18	H35	1.090898
C18	H34	1.089202
C19	C21	1.515610
C19	H37	1.089721
C19	C20	1.528146
C20	H42	1.088859
C20	H40	1.088758
C20	H41	1.088804

Solvation input


CPCM Dielectric	-0.07604883Eh
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	-1389.73609564	Eh
Nuclear Repulsion	2138.44743366	Eh
Electronic Energy	-3528.18352930	Eh
One Electron Energy	-6159.06817590	Eh
Two Electron Energy	2630.88464660	Eh
Potential Energy	-2774.15480892	Eh
Kinetic Energy	1384.41871328	Eh
Virial Ratio	2.00384088
Dispersion correction	-0.026884096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84111	0.48225	3.32336
y	-7.47029	7.51146	0.04117
z	9.25860	-7.56312	1.69549
μ [Debye]			9.48370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73609564	Eh
Final Single Point Energy	-1389.76297973
CPCM Dielectric	-0.07604883	Eh
Nuclear Repulsion	2138.44743366	Eh
Dispersion correction	-0.026884096	Eh

Report data

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