bialaphos_CONF71_water

Title:	bialaphos_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293285
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF71_water
P	2.956866	-1.411494	0.581840
O	2.668585	0.120208	0.198199
O	2.236634	-1.879365	1.827244
O	-1.803998	-1.453775	-0.704980
O	0.231748	1.070091	-0.210445
O	-2.553826	4.927177	-1.415376
O	-3.316427	4.064745	0.500524
N	-0.478953	-1.306554	1.107623
N	-0.655822	-3.972383	-1.349206
N	-1.861322	1.796860	0.175153
C	1.166226	-2.330099	-1.447188
C	0.059274	-2.975370	-0.577955
C	2.584215	-2.410826	-0.885042
C	-0.838465	-1.858324	-0.059993
C	-1.026473	-0.037204	1.522851
C	4.742007	-1.433311	0.763246
C	-0.834529	0.984333	0.406638
C	-0.323389	0.445056	2.784336
C	-1.886626	2.736551	-0.920454
C	-2.480538	2.101051	-2.178279
C	-2.665752	3.966891	-0.510731
H	1.173381	-2.860771	-2.400295
H	0.926737	-1.292858	-1.692957
H	0.518574	-3.485763	0.271923
H	3.288219	-2.092953	-1.658588
H	2.838973	-3.445875	-0.641407
H	-2.093594	-0.143712	1.733130
H	0.402431	-1.600238	1.529958
H	5.074732	-2.457367	0.930137
H	5.036276	-0.831848	1.623129
H	5.239023	-1.048386	-0.125950
H	-1.126362	-3.514676	-2.122280
H	-1.392806	-4.371619	-0.779563
H	-0.743286	1.393248	3.114930
H	-0.457849	-0.278200	3.587645
H	0.744953	0.581671	2.619111
H	-0.861998	3.049664	-1.128243
H	-2.734712	1.607522	0.646956
H	1.713387	0.378264	0.092044
H	-1.897843	1.221123	-2.447722
H	-3.511730	1.791002	-2.007719
H	-2.458476	2.788625	-3.021954
H	-3.079067	5.701002	-1.156628

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	1.813636
P1	C16	1.794467
P1	O2	1.605116
P1	O3	1.512835
O2	H39	0.995121
O4	C14	1.229602
O5	C17	1.234946
O6	C21	1.324031
O6	H43	0.970378
O7	C21	1.206478
N8	C15	1.443413
N8	C14	1.340532
N8	H28	1.020517
N9	C12	1.449215
N9	H32	1.014173
N9	H33	1.013424
N10	C19	1.443612
N10	C17	1.329695
N10	H38	1.010573
C11	C12	1.548316
C11	C13	1.527487
C11	H23	1.092532
C11	H22	1.090906
C12	C14	1.523815
C12	H24	1.092589
C13	H26	1.093429
C13	H25	1.093178
C15	C17	1.525225
C15	C18	1.522579
C15	H27	1.092844
C16	H30	1.089840
C16	H29	1.089610
C16	H31	1.088973
C18	H36	1.089641
C18	H35	1.089259
C18	H34	1.088427
C19	C20	1.529286
C19	C21	1.512827
C19	H37	1.091365
C20	H41	1.090219
C20	H40	1.089223
C20	H42	1.088592

Solvation input


CPCM Dielectric	-0.06660066Eh
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	-1389.73703511	Eh
Nuclear Repulsion	2076.67802943	Eh
Electronic Energy	-3466.41506454	Eh
One Electron Energy	-6035.82773875	Eh
Two Electron Energy	2569.41267422	Eh
Potential Energy	-2774.16803674	Eh
Kinetic Energy	1384.43100163	Eh
Virial Ratio	2.00383265
Dispersion correction	-0.025198288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.64165	-3.57987	0.06178
y	-6.91706	7.98641	1.06935
z	-3.60434	2.78175	-0.82258
μ [Debye]			3.43282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73703511	Eh
CPCM Dielectric	-0.06660066	Eh
Nuclear Repulsion	2076.67802943	Eh
Dispersion correction	-0.025198288	Eh

Report data

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