bialaphos_CONF2_water

Title:	bialaphos_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357776
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_CONF2_water
P	2.920688	-0.068837	-0.146496
O	3.001320	0.850320	-1.467173
O	2.546654	0.737667	1.087425
O	-0.857992	-1.001014	1.606752
O	-1.466364	0.250093	-1.569795
O	0.213466	1.784818	0.956530
O	0.682297	2.523283	-1.103039
N	-2.072155	-1.994248	-0.006689
N	-0.176925	-3.788533	-0.567481
N	-2.397638	1.490492	0.039151
C	1.457346	-2.314460	0.671076
C	0.072846	-2.975650	0.607894
C	1.709898	-1.361199	-0.502797
C	-0.997682	-1.902855	0.783370
C	-3.012844	-0.898749	-0.154128
C	4.545036	-0.807925	-0.046229
C	-2.226101	0.334733	-0.608155
C	-3.935458	-0.711485	1.039237
C	-1.587713	2.644113	-0.301967
C	-1.930271	3.811543	0.610757
C	-0.103910	2.299977	-0.198833
H	1.554307	-1.794945	1.624763
H	2.214849	-3.100105	0.672989
H	-0.015800	-3.628896	1.481164
H	0.799934	-0.830231	-0.797838
H	2.044589	-1.902006	-1.391052
H	-3.636655	-1.161027	-1.011441
H	-2.063888	-2.733444	-0.694445
H	4.568730	-1.515107	0.782822
H	5.302099	-0.043490	0.125473
H	4.779615	-1.344256	-0.965043
H	0.355442	-4.646007	-0.498591
H	0.154236	-3.313431	-1.399958
H	-4.450506	-1.647632	1.249778
H	-3.411793	-0.406688	1.943618
H	-4.701711	0.031214	0.815344
H	-1.779925	2.932297	-1.336778
H	-2.941261	1.521253	0.888874
H	2.256811	1.486545	-1.496644
H	-2.972102	4.099842	0.475750
H	-1.774913	3.562464	1.660301
H	-1.312619	4.675033	0.368252
H	1.167029	1.432375	1.006727

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	1.787403
P1	O2	1.611068
P1	O3	1.520826
P1	C13	1.806423
O2	H39	0.979768
O4	C14	1.229141
O5	C17	1.228461
O6	C21	1.304216
O6	H43	1.017850
O7	C21	1.218842
N8	C14	1.336801
N8	H28	1.009697
N8	C15	1.451466
N9	H32	1.011643
N9	C12	1.450748
N9	H33	1.014104
N10	C17	1.335743
N10	C19	1.450235
N10	H38	1.009208
C11	H23	1.091354
C11	H22	1.090328
C11	C13	1.533123
C11	C12	1.535580
C12	H24	1.094161
C12	C14	1.525684
C13	H26	1.092468
C13	H25	1.094080
C15	H27	1.092207
C15	C18	1.520001
C15	C17	1.531856
C16	H31	1.089448
C16	H30	1.089489
C16	H29	1.089951
C18	H36	1.090355
C18	H35	1.088591
C18	H34	1.089024
C19	C21	1.526675
C19	H37	1.091251
C19	C20	1.520955
C20	H42	1.088998
C20	H41	1.089825
C20	H40	1.089383

Solvation input


CPCM Dielectric	-0.07824851Eh
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	-1389.73789221	Eh
Nuclear Repulsion	2164.89719047	Eh
Electronic Energy	-3554.63508268	Eh
One Electron Energy	-6213.97433891	Eh
Two Electron Energy	2659.33925623	Eh
Potential Energy	-2774.16271224	Eh
Kinetic Energy	1384.42482004	Eh
Virial Ratio	2.00383775
Dispersion correction	-0.026852510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13343	6.02017	-1.11326
y	-7.02613	4.36310	-2.66303
z	3.00926	-3.35252	-0.34326
μ [Debye]			7.38824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73789221	Eh
Final Single Point Energy	-1389.76474472
CPCM Dielectric	-0.07824851	Eh
Nuclear Repulsion	2164.89719047	Eh
Dispersion correction	-0.026852510	Eh

Report data

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