bialaphos_CONF54_water

Title:	bialaphos_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293286
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF54_water
P	2.131224	-0.293504	0.763922
O	1.944517	0.017083	-0.802374
O	0.903224	-0.038895	1.606153
O	-0.426048	-1.854470	-1.499113
O	-2.865611	1.423775	-1.273021
O	-0.471084	4.149259	-1.654798
O	0.517825	2.156137	-1.733653
N	-1.581624	-1.500796	0.396073
N	-0.247540	-4.403782	0.219367
N	-1.245305	1.286336	0.280527
C	1.752167	-3.029341	0.052637
C	0.283424	-3.064571	0.467360
C	2.649261	-2.019675	0.770021
C	-0.573815	-2.054174	-0.295856
C	-2.608312	-0.696424	-0.219102
C	3.539025	0.682296	1.313399
C	-2.222209	0.758392	-0.463738
C	-3.871293	-0.729405	0.635372
C	-0.917905	2.682736	0.137267
C	-0.008503	3.166653	1.263288
C	-0.226031	2.942925	-1.185693
H	2.165858	-4.014918	0.269784
H	1.830770	-2.900380	-1.028222
H	0.204975	-2.875949	1.540717
H	3.653252	-2.070251	0.342122
H	2.754319	-2.289485	1.824641
H	-2.840755	-1.117478	-1.198946
H	-1.632119	-1.660123	1.391860
H	3.288864	1.743016	1.268250
H	4.412763	0.502077	0.688513
H	3.787901	0.431539	2.344305
H	-0.221011	-4.591509	-0.777391
H	-1.224820	-4.440049	0.485171
H	-4.660709	-0.138451	0.175249
H	-4.232576	-1.752508	0.732095
H	-3.685593	-0.332461	1.634246
H	-1.836305	3.271119	0.167303
H	-0.607395	0.696437	0.818742
H	1.394605	0.802106	-1.026153
H	-0.471661	2.960167	2.226924
H	0.968858	2.687947	1.237242
H	0.137453	4.242627	1.187681
H	0.042396	4.316712	-2.461642

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	1.802239
P1	C16	1.798893
P1	O2	1.607671
P1	O3	1.510683
O2	H39	0.984247
O4	C14	1.228635
O5	C17	1.229488
O6	C21	1.317328
O6	H43	0.970927
O7	C21	1.213514
N8	C15	1.442062
N8	C14	1.341891
N8	H28	1.009716
N9	C12	1.461817
N9	H32	1.014629
N9	H33	1.013431
N10	C19	1.441405
N10	C17	1.336786
N10	H38	1.022050
C11	C13	1.529328
C11	C12	1.526579
C11	H23	1.091359
C11	H22	1.090713
C12	C14	1.529137
C12	H24	1.092624
C13	H26	1.093644
C13	H25	1.092544
C15	C18	1.525233
C15	C17	1.524930
C15	H27	1.091518
C16	H29	1.090755
C16	H31	1.089764
C16	H30	1.089210
C18	H36	1.090779
C18	H35	1.089321
C18	H34	1.088172
C19	C20	1.526143
C19	C21	1.515457
C19	H37	1.091126
C20	H40	1.088920
C20	H41	1.088610
C20	H42	1.088457

Solvation input


CPCM Dielectric	-0.08079438Eh
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	-1389.73590601	Eh
Nuclear Repulsion	2163.97933958	Eh
Electronic Energy	-3553.71524559	Eh
One Electron Energy	-6211.26039103	Eh
Two Electron Energy	2657.54514544	Eh
Potential Energy	-2774.16622878	Eh
Kinetic Energy	1384.43032278	Eh
Virial Ratio	2.00383232
Dispersion correction	-0.027153724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50925	0.12454	1.63379
y	-5.61470	6.18598	0.57128
z	10.83418	-8.02943	2.80476
μ [Debye]			8.37726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73590601	Eh
CPCM Dielectric	-0.08079438	Eh
Nuclear Repulsion	2163.97933958	Eh
Dispersion correction	-0.027153724	Eh

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