bialaphos_CONF89_water

Title:	bialaphos_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357766
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_CONF89_water
P	2.911686	-1.432435	0.551245
O	2.595780	0.057004	0.044766
O	2.201405	-1.819777	1.828798
O	-1.783485	-1.501324	-0.794090
O	0.173176	1.043167	-0.321449
O	-2.506459	5.153202	-1.083718
O	-3.478440	3.981115	0.551542
N	-0.529737	-1.295314	1.061761
N	-0.704428	-4.108979	-1.195834
N	-1.876269	1.854980	0.123015
C	1.153275	-2.518915	-1.422021
C	0.028624	-3.062928	-0.510160
C	2.561466	-2.553544	-0.831439
C	-0.853229	-1.893554	-0.091774
C	-1.107949	-0.027247	1.426065
C	4.697260	-1.399811	0.730333
C	-0.884552	0.992466	0.314643
C	-0.468525	0.484107	2.710746
C	-1.825875	2.921310	-0.849126
C	-2.270974	2.456293	-2.236210
C	-2.695353	4.060579	-0.363339
H	1.170372	-3.142444	-2.317011
H	0.927205	-1.509471	-1.774322
H	0.473480	-3.507830	0.382792
H	3.279245	-2.307022	-1.618072
H	2.808505	-3.563801	-0.493578
H	-2.182335	-0.143896	1.590823
H	0.333217	-1.574477	1.527434
H	5.185144	-1.085796	-0.191332
H	5.054321	-2.396249	0.989030
H	4.978184	-0.715235	1.530757
H	-1.158963	-3.712509	-2.011137
H	-1.453247	-4.439726	-0.598203
H	-0.915314	1.430998	3.008108
H	-0.628690	-0.228623	3.518932
H	0.604675	0.632943	2.590030
H	-0.799516	3.289457	-0.908623
H	-2.733342	1.728201	0.643074
H	1.637749	0.312475	-0.041367
H	-1.655006	1.616767	-2.554621
H	-3.312065	2.134171	-2.227265
H	-2.158419	3.250077	-2.972434
H	-3.089637	5.866022	-0.777427

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	1.794829
P1	O2	1.604602
P1	O3	1.512175
P1	C13	1.814209
O2	H39	0.995243
O4	C14	1.229825
O5	C17	1.235302
O6	C21	1.322290
O6	H43	0.970579
O7	C21	1.206875
N8	H28	1.019545
N8	C14	1.339097
N8	C15	1.440500
N9	H33	1.013551
N9	H32	1.014155
N9	C12	1.449737
N10	H38	1.010499
N10	C19	1.443834
N10	C17	1.328215
C11	H23	1.092795
C11	H22	1.090911
C11	C12	1.546700
C11	C13	1.527412
C12	H24	1.092336
C12	C14	1.523203
C13	H26	1.093525
C13	H25	1.093056
C15	H27	1.093187
C15	C17	1.524788
C15	C18	1.523401
C16	H31	1.090065
C16	H29	1.089083
C16	H30	1.089635
C18	H35	1.089404
C18	H36	1.090176
C18	H34	1.088415
C19	C21	1.513246
C19	C20	1.529168
C19	H37	1.092010
C20	H42	1.088479
C20	H41	1.089822
C20	H40	1.088855

Solvation input


CPCM Dielectric	-0.06726226Eh
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	-1389.73803815	Eh
Nuclear Repulsion	2069.08760795	Eh
Electronic Energy	-3458.82564610	Eh
One Electron Energy	-6020.71874188	Eh
Two Electron Energy	2561.89309578	Eh
Potential Energy	-2774.17000658	Eh
Kinetic Energy	1384.43196844	Eh
Virial Ratio	2.00383267
Dispersion correction	-0.024773515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03276	-3.91477	0.11799
y	-6.32094	7.69491	1.37398
z	-3.29217	2.80201	-0.49016
μ [Debye]			3.72006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73803815	Eh
Final Single Point Energy	-1389.76281166
CPCM Dielectric	-0.06726226	Eh
Nuclear Repulsion	2069.08760795	Eh
Dispersion correction	-0.024773515	Eh

Report data

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