bialaphos_CONF152_water

Title:	bialaphos_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293296
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF152_water
P	2.867527	-1.264259	0.518872
O	2.441760	0.164699	-0.073458
O	2.230052	-1.595860	1.849445
O	-1.900732	-1.817308	-0.585948
O	-0.035927	0.955498	-0.498122
O	-1.183763	3.935932	0.489862
O	-1.913604	4.977858	-1.342621
N	-0.564106	-1.274555	1.139045
N	-0.587227	-4.337757	-0.794115
N	-2.169385	1.588710	-0.181355
C	1.095343	-2.609783	-1.268718
C	0.067904	-3.164106	-0.252288
C	2.532059	-2.504105	-0.762027
C	-0.899085	-2.039445	0.091476
C	-1.217895	-0.010565	1.368348
C	4.653548	-1.119301	0.616212
C	-1.092433	0.875354	0.134892
C	-0.570895	0.701267	2.549526
C	-2.192157	2.600452	-1.209032
C	-3.565678	2.669175	-1.860705
C	-1.759221	3.967562	-0.699526
H	1.107119	-3.291958	-2.119986
H	0.778102	-1.645589	-1.673571
H	0.590029	-3.471439	0.656057
H	3.188184	-2.267168	-1.603618
H	2.869018	-3.466993	-0.368248
H	-2.275568	-0.172301	1.590242
H	0.338289	-1.433576	1.586182
H	4.927758	-0.365243	1.354039
H	5.083834	-0.845855	-0.346157
H	5.077790	-2.073911	0.926373
H	-1.121985	-4.068916	-1.612691
H	-1.265765	-4.680473	-0.123765
H	-1.051544	1.661656	2.728703
H	-0.676483	0.101508	3.452696
H	0.490708	0.877018	2.374065
H	-1.460728	2.327517	-1.974547
H	-2.999887	1.481620	0.385116
H	1.467902	0.348355	-0.164783
H	-3.816863	1.702035	-2.292200
H	-4.339422	2.938295	-1.140824
H	-3.574872	3.402266	-2.663667
H	-0.910144	4.829748	0.751689

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	C13	1.813962
P1	C16	1.794536
P1	O2	1.604386
P1	O3	1.512203
O2	H39	0.995223
O4	C14	1.229449
O5	C17	1.234234
O6	C21	1.321664
O6	H43	0.970736
O7	C21	1.207519
N8	C15	1.441420
N8	C14	1.339652
N8	H28	1.019576
N9	C12	1.449217
N9	H32	1.014055
N9	H33	1.013527
N10	C19	1.442311
N10	C17	1.329930
N10	H38	1.010985
C11	C12	1.547913
C11	C13	1.527107
C11	H23	1.092803
C11	H22	1.090944
C12	C14	1.522532
C12	H24	1.091860
C13	H26	1.093507
C13	H25	1.093121
C15	C17	1.523813
C15	C18	1.523317
C15	H27	1.092734
C16	H29	1.090038
C16	H31	1.089707
C16	H30	1.089070
C18	H36	1.090264
C18	H35	1.089301
C18	H34	1.088795
C19	C21	1.521847
C19	C20	1.521828
C19	H37	1.093387
C20	H41	1.090566
C20	H40	1.088412
C20	H42	1.087315

Solvation input


CPCM Dielectric	-0.07301448Eh
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	-1389.73674148	Eh
Nuclear Repulsion	2084.87801637	Eh
Electronic Energy	-3474.61475784	Eh
One Electron Energy	-6052.08816257	Eh
Two Electron Energy	2577.47340473	Eh
Potential Energy	-2774.17559046	Eh
Kinetic Energy	1384.43884899	Eh
Virial Ratio	2.00382674
Dispersion correction	-0.024978959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52766	0.23596	-0.29171
y	-6.07617	6.54702	0.47086
z	-0.72625	1.52100	0.79475
μ [Debye]			2.46230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73674148	Eh
CPCM Dielectric	-0.07301448	Eh
Nuclear Repulsion	2084.87801637	Eh
Dispersion correction	-0.024978959	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License