bialaphos_CONF53_water

Title:	bialaphos_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293287
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF53_water
P	2.280174	-0.336242	0.652169
O	2.245501	-0.113564	-0.945829
O	1.014556	0.062511	1.370303
O	-0.117556	-1.508688	-1.309328
O	-2.941429	1.412860	-1.341813
O	-0.086936	4.246917	-1.311289
O	0.227383	2.087547	-1.785501
N	-1.626767	-1.496542	0.351465
N	-0.357564	-4.296963	0.249850
N	-1.392646	1.301979	0.291406
C	1.744968	-3.089198	0.226320
C	0.260310	-3.010326	0.563518
C	2.664562	-2.081176	0.916207
C	-0.480342	-1.912346	-0.199506
C	-2.614212	-0.726849	-0.372189
C	3.713089	0.627833	1.133980
C	-2.297567	0.755902	-0.527370
C	-3.967312	-0.867256	0.316649
C	-1.057132	2.698374	0.172529
C	-0.310174	3.193072	1.408890
C	-0.241197	2.949373	-1.084212
H	2.082405	-4.079206	0.533640
H	1.883913	-3.047167	-0.856265
H	0.141568	-2.838050	1.636245
H	3.689986	-2.253421	0.580648
H	2.659189	-2.240493	1.997689
H	-2.698078	-1.123413	-1.386998
H	-1.896192	-1.885397	1.244387
H	3.522061	1.686848	0.959109
H	4.600434	0.329888	0.577476
H	3.904239	0.484631	2.197070
H	-0.318562	-4.452402	-0.751803
H	-1.339328	-4.282604	0.498404
H	-4.735556	-0.334766	-0.239391
H	-4.257938	-1.916219	0.365633
H	-3.939288	-0.468057	1.331320
H	-1.979257	3.276939	0.082987
H	-0.729921	0.712669	0.790199
H	1.486425	-0.588306	-1.344426
H	-0.894903	2.976684	2.301455
H	0.665813	2.722035	1.514390
H	-0.165811	4.270117	1.363765
H	0.459404	4.389895	-2.100086

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	1.806174
P1	C16	1.792994
P1	O2	1.613811
P1	O3	1.508811
O2	H39	0.980029
O4	C14	1.235418
O5	C17	1.228605
O6	C21	1.326266
O6	H43	0.970119
O7	C21	1.205868
N8	C15	1.446081
N8	C14	1.338190
N8	H28	1.010499
N9	C12	1.461366
N9	H32	1.014392
N9	H33	1.012840
N10	C19	1.441048
N10	C17	1.336965
N10	H38	1.017490
C11	C13	1.528956
C11	C12	1.524511
C11	H23	1.092274
C11	H22	1.090149
C12	C14	1.528506
C12	H24	1.092942
C13	H26	1.093167
C13	H25	1.092594
C15	C18	1.524825
C15	C17	1.524105
C15	H27	1.092764
C16	H29	1.090222
C16	H31	1.089590
C16	H30	1.088967
C18	H36	1.090735
C18	H35	1.089581
C18	H34	1.087624
C19	C20	1.526847
C19	C21	1.519259
C19	H37	1.092277
C20	H41	1.088833
C20	H40	1.088763
C20	H42	1.087613

Solvation input


CPCM Dielectric	-0.08257605Eh
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	-1389.73504706	Eh
Nuclear Repulsion	2157.39210109	Eh
Electronic Energy	-3547.12714815	Eh
One Electron Energy	-6198.94767802	Eh
Two Electron Energy	2651.82052986	Eh
Potential Energy	-2774.17137051	Eh
Kinetic Energy	1384.43632344	Eh
Virial Ratio	2.00382735
Dispersion correction	-0.026343593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03633	1.31843	1.28209
y	-7.71860	6.28563	-1.43296
z	10.57883	-7.74951	2.82932
μ [Debye]			8.69512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73504706	Eh
CPCM Dielectric	-0.08257605	Eh
Nuclear Repulsion	2157.39210109	Eh
Dispersion correction	-0.026343593	Eh

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