bialaphos_CONF72_water

Title:	bialaphos_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357769
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_CONF72_water
P	2.957027	-1.411007	0.564300
O	2.637899	0.092459	0.103628
O	2.244379	-1.838254	1.828116
O	-1.749361	-1.471568	-0.762542
O	0.200825	1.046916	-0.284820
O	-2.682487	4.960130	-1.320189
O	-3.389050	4.003566	0.571572
N	-0.470188	-1.311372	1.080007
N	-0.653508	-4.039161	-1.291181
N	-1.866529	1.809675	0.164867
C	1.202478	-2.439462	-1.444463
C	0.078705	-3.025991	-0.557028
C	2.610781	-2.487159	-0.854217
C	-0.806408	-1.878482	-0.085768
C	-1.037337	-0.045881	1.476257
C	4.741348	-1.381513	0.753891
C	-0.850645	0.975588	0.359679
C	-0.354771	0.456806	2.741526
C	-1.881121	2.803086	-0.882292
C	-2.379791	2.220467	-2.205556
C	-2.734700	3.972258	-0.441736
H	1.225135	-3.029882	-2.361466
H	0.969605	-1.419765	-1.760969
H	0.524738	-3.511790	0.313883
H	3.327362	-2.210409	-1.631969
H	2.862824	-3.507263	-0.551591
H	-2.105436	-0.164291	1.676241
H	0.401096	-1.599713	1.526270
H	5.234720	-1.023449	-0.148541
H	5.099390	-2.388100	0.968399
H	5.014721	-0.734683	1.587674
H	-1.120163	-3.601095	-2.077887
H	-1.393701	-4.407315	-0.704884
H	-0.796577	1.397815	3.064027
H	-0.480852	-0.264539	3.548197
H	0.712211	0.614766	2.584447
H	-0.864044	3.177440	-1.018110
H	-2.724442	1.648408	0.673685
H	1.678991	0.340746	0.005718
H	-2.298719	2.944219	-3.014145
H	-1.775619	1.354498	-2.472346
H	-3.418895	1.900878	-2.126438
H	-3.246841	5.696599	-1.036110

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	1.794607
P1	O2	1.604516
P1	O3	1.512494
P1	C13	1.813885
O2	H39	0.995358
O4	C14	1.229944
O5	C17	1.235336
O6	H43	0.970352
O6	C21	1.322988
O7	C21	1.206626
N8	H28	1.020503
N8	C14	1.339287
N8	C15	1.442269
N9	H33	1.013493
N9	H32	1.014187
N9	C12	1.449700
N10	H38	1.010405
N10	C19	1.443475
N10	C17	1.328786
C11	H23	1.092789
C11	H22	1.090873
C11	C12	1.547392
C11	C13	1.527738
C12	H24	1.092443
C12	C14	1.523905
C13	H26	1.093490
C13	H25	1.093150
C15	C17	1.524795
C15	H27	1.093092
C15	C18	1.522989
C16	H31	1.090099
C16	H29	1.089041
C16	H30	1.089690
C18	H35	1.089474
C18	H36	1.089989
C18	H34	1.088438
C19	H37	1.092261
C19	C21	1.513159
C19	C20	1.529426
C20	H40	1.088212
C20	H42	1.090016
C20	H41	1.089084

Solvation input


CPCM Dielectric	-0.06690125Eh
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	-1389.73749725	Eh
Nuclear Repulsion	2074.04090092	Eh
Electronic Energy	-3463.77839817	Eh
One Electron Energy	-6030.63496523	Eh
Two Electron Energy	2566.85656706	Eh
Potential Energy	-2774.16811301	Eh
Kinetic Energy	1384.43061577	Eh
Virial Ratio	2.00383326
Dispersion correction	-0.025028083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96043	-3.92071	0.03972
y	-6.69039	7.85507	1.16467
z	-3.41891	2.77417	-0.64474
μ [Debye]			3.38520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73749725	Eh
Final Single Point Energy	-1389.76252533
CPCM Dielectric	-0.06690125	Eh
Nuclear Repulsion	2074.04090092	Eh
Dispersion correction	-0.025028083	Eh

Report data

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