bialaphos_CONF15_gas

Title:	bialaphos_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357812
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_CONF15_gas
P	2.263841	-0.171933	0.502844
O	2.879383	1.168586	-0.124661
O	1.089809	0.035767	1.417269
O	-1.277474	-2.553667	-1.317037
O	-3.272675	1.428580	-0.679550
O	-0.590584	3.976426	-2.002251
O	0.877537	2.380571	-1.546331
N	-1.426158	-1.382478	0.618563
N	0.236157	-4.393396	0.443331
N	-1.192570	1.364366	0.208050
C	1.591229	-2.696774	-0.609703
C	0.412279	-2.958417	0.325517
C	1.885209	-1.230826	-0.923599
C	-0.841584	-2.268161	-0.218414
C	-2.616801	-0.639995	0.291459
C	3.695377	-0.873111	1.343370
C	-2.382115	0.813389	-0.130800
C	-3.596071	-0.656193	1.462997
C	-0.943983	2.765796	0.003564
C	-0.198004	3.373725	1.191477
C	-0.125927	2.991898	-1.254864
H	2.471299	-3.184963	-0.185646
H	1.389027	-3.200802	-1.557743
H	0.651105	-2.577157	1.322218
H	1.044149	-0.769118	-1.450688
H	2.735167	-1.172919	-1.608107
H	-3.076392	-1.131046	-0.566410
H	-0.938713	-1.158924	1.472088
H	4.532103	-1.017005	0.661724
H	3.432887	-1.832923	1.786014
H	4.007975	-0.204473	2.144562
H	-0.104535	-4.763829	-0.435747
H	-0.462669	-4.610922	1.141136
H	-3.163891	-0.184008	2.347832
H	-4.507397	-0.119871	1.207536
H	-3.858952	-1.681762	1.719300
H	-1.904399	3.266357	-0.118307
H	-0.452900	0.815218	0.643742
H	2.217206	1.667891	-0.646580
H	0.002570	4.432819	1.029034
H	-0.810691	3.281574	2.086556
H	0.747928	2.866097	1.376652
H	-0.011871	4.095650	-2.768578

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	1.802063
P1	O3	1.502552
P1	O2	1.603011
P1	C13	1.816413
O2	H39	0.979889
O4	C14	1.215930
O5	C17	1.213542
O6	C21	1.320526
O6	H43	0.967667
O7	C21	1.210625
N8	C14	1.351552
N8	C15	1.440801
N8	H28	1.008010
N9	H32	1.012951
N9	C12	1.450539
N9	H33	1.011240
N10	C19	1.437921
N10	H38	1.019070
N10	C17	1.354036
C11	C12	1.527422
C11	C13	1.527730
C11	H23	1.092570
C11	H22	1.092097
C12	H24	1.093531
C12	C14	1.531172
C13	H26	1.092855
C13	H25	1.094705
C15	H27	1.090089
C15	C18	1.527001
C15	C17	1.531570
C16	H31	1.089359
C16	H30	1.089070
C16	H29	1.088787
C18	H35	1.087850
C18	H34	1.092095
C18	H36	1.089307
C19	C20	1.528790
C19	H37	1.089868
C19	C21	1.517886
C20	H41	1.088597
C20	H40	1.090091
C20	H42	1.089387

Total SCF energy

	Value	Units
Total Energy	-1389.69673453	Eh
Nuclear Repulsion	2135.50449188	Eh
Electronic Energy	-3525.20122641	Eh
One Electron Energy	-6152.37124099	Eh
Two Electron Energy	2627.17001459	Eh
Potential Energy	-2774.24486562	Eh
Kinetic Energy	1384.54813109	Eh
Virial Ratio	2.00371862
Dispersion correction	-0.026601844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.74523	-0.35001	1.39522
y	-7.25573	7.77805	0.52232
z	8.94446	-8.21599	0.72846
μ [Debye]			4.21519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.69673453	Eh
Final Single Point Energy	-1389.72333637
Nuclear Repulsion	2135.50449188	Eh
Dispersion correction	-0.026601844	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License