bialaphos_CONF95_water

Title:	bialaphos_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357765
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_CONF95_water
P	2.858388	-1.431972	1.053918
O	2.613245	0.131589	0.791801
O	1.909135	-2.046019	2.058798
O	-1.518097	-1.315919	-1.199096
O	0.285421	1.179135	0.125751
O	-2.707500	4.854788	-1.550093
O	-3.945463	3.439660	-0.343984
N	-0.625517	-1.400222	0.865813
N	-0.203219	-3.750307	-1.858086
N	-1.884799	1.747754	-0.000888
C	1.553215	-2.096284	-1.392989
C	0.310205	-2.842550	-0.851740
C	2.825852	-2.251551	-0.562913
C	-0.705807	-1.797723	-0.411422
C	-1.293716	-0.201066	1.312911
C	4.567542	-1.467370	1.597645
C	-0.897185	0.963499	0.412940
C	-0.896439	0.111542	2.748214
C	-1.684526	2.838971	-0.926476
C	-1.437177	2.345161	-2.354858
C	-2.906675	3.729310	-0.886734
H	1.767029	-2.502123	-2.382731
H	1.345025	-1.035349	-1.553142
H	0.599836	-3.443040	0.013541
H	3.669842	-1.848686	-1.129134
H	3.044101	-3.309884	-0.394413
H	-2.376847	-0.341537	1.269284
H	0.155343	-1.741375	1.426633
H	4.664107	-0.965914	2.560706
H	5.224553	-0.980887	0.877820
H	4.889025	-2.502013	1.715222
H	-0.519054	-3.210804	-2.656862
H	-1.029039	-4.214891	-1.497696
H	0.177806	0.271648	2.840493
H	-1.407286	1.007871	3.096234
H	-1.179204	-0.710668	3.404777
H	-0.826466	3.430434	-0.597725
H	-2.833631	1.469023	0.206566
H	1.683888	0.408396	0.567946
H	-2.302835	1.805926	-2.739190
H	-1.219915	3.176244	-3.023122
H	-0.579517	1.675500	-2.374354
H	-3.514153	5.394626	-1.550491

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	1.793906
P1	O2	1.604221
P1	C13	1.812984
P1	O3	1.512587
O2	H39	0.995207
O4	C14	1.229789
O5	C17	1.235934
O6	H43	0.970626
O6	C21	1.321521
O7	C21	1.207293
N8	C14	1.340068
N8	C15	1.443732
N8	H28	1.020121
N9	C12	1.449262
N9	H32	1.014327
N9	H33	1.013754
N10	H38	1.010451
N10	C19	1.444845
N10	C17	1.327287
C11	C13	1.527331
C11	C12	1.547558
C11	H22	1.090876
C11	H23	1.092966
C12	H24	1.092330
C12	C14	1.522440
C13	H25	1.093264
C13	H26	1.093661
C15	H27	1.093073
C15	C18	1.521725
C15	C17	1.524269
C16	H29	1.090078
C16	H30	1.089255
C16	H31	1.089799
C18	H36	1.089523
C18	H35	1.088801
C18	H34	1.090024
C19	H37	1.092782
C19	C21	1.512591
C19	C20	1.531439
C20	H42	1.088304
C20	H40	1.089885
C20	H41	1.088337

Solvation input


CPCM Dielectric	-0.06561612Eh
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	-1389.73734341	Eh
Nuclear Repulsion	2080.21064539	Eh
Electronic Energy	-3469.94798880	Eh
One Electron Energy	-6042.90958724	Eh
Two Electron Energy	2572.96159844	Eh
Potential Energy	-2774.17723175	Eh
Kinetic Energy	1384.43988835	Eh
Virial Ratio	2.00382642
Dispersion correction	-0.025338483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.26497	-6.00707	0.25790
y	-5.79444	7.09929	1.30486
z	-2.69636	2.18451	-0.51185
μ [Debye]			3.62253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73734341	Eh
Final Single Point Energy	-1389.76268189
CPCM Dielectric	-0.06561612	Eh
Nuclear Repulsion	2080.21064539	Eh
Dispersion correction	-0.025338483	Eh

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