bialaphos_CONF2_gas

Title:	bialaphos_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357810
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_CONF2_gas
P	3.018763	-0.001307	-0.105306
O	3.174009	0.835750	-1.457619
O	2.698274	0.813246	1.118819
O	-1.006352	-0.923964	1.667253
O	-3.090556	0.834211	-1.891459
O	0.511421	2.129131	1.015663
O	0.746329	2.028868	-1.210941
N	-2.058993	-1.801571	-0.144736
N	-0.177155	-3.600041	-0.597086
N	-2.061590	1.233335	0.091068
C	1.392691	-2.139319	0.745010
C	0.016832	-2.808499	0.605525
C	1.731627	-1.243927	-0.447886
C	-1.077827	-1.743411	0.764662
C	-3.199050	-0.901807	-0.245185
C	4.593248	-0.864280	0.016181
C	-2.776558	0.479761	-0.775883
C	-4.047562	-0.834289	1.020776
C	-1.419520	2.479891	-0.281558
C	-1.871735	3.632787	0.601976
C	0.077879	2.213200	-0.207778
H	1.399956	-1.556713	1.666426
H	2.153173	-2.917432	0.853708
H	-0.114173	-3.478507	1.461046
H	0.855168	-0.671848	-0.770129
H	2.050462	-1.824522	-1.318530
H	-3.820025	-1.313379	-1.040487
H	-1.980613	-2.563110	-0.803736
H	4.576500	-1.546011	0.865440
H	5.393288	-0.142592	0.174628
H	4.806438	-1.429875	-0.889665
H	0.193720	-4.532407	-0.488924
H	0.279429	-3.183006	-1.397724
H	-4.403715	-1.829994	1.284158
H	-3.510104	-0.435001	1.876605
H	-4.918961	-0.204561	0.841167
H	-1.671779	2.681466	-1.321110
H	-1.777957	0.807531	0.966012
H	2.389198	1.421921	-1.558803
H	-2.941070	3.792971	0.471729
H	-1.679138	3.435055	1.655345
H	-1.357649	4.556134	0.332843
H	1.424605	1.691964	1.091904

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	1.799579
P1	O3	1.504889
P1	O2	1.597973
P1	C13	1.821588
O2	H39	0.984765
O4	C14	1.221177
O5	C17	1.211916
O6	H43	1.015299
O6	C21	1.300705
O7	C21	1.219483
N8	C14	1.339057
N8	H28	1.010132
N8	C15	1.455814
N9	C12	1.452736
N9	H33	1.011636
N9	H32	1.009234
N10	C19	1.450864
N10	C17	1.353018
N10	H38	1.013550
C11	C12	1.536309
C11	H23	1.093439
C11	H22	1.090179
C11	C13	1.529577
C12	H24	1.094527
C12	C14	1.535583
C13	H26	1.093969
C13	H25	1.095123
C15	H27	1.089728
C15	C18	1.525513
C15	C17	1.539113
C16	H30	1.089038
C16	H31	1.088992
C16	H29	1.089164
C18	H36	1.090024
C18	H35	1.086616
C18	H34	1.089791
C19	H37	1.088547
C19	C20	1.521282
C19	C21	1.522751
C20	H42	1.090544
C20	H40	1.089082
C20	H41	1.088934

Total SCF energy

	Value	Units
Total Energy	-1389.69809749	Eh
Nuclear Repulsion	2141.69994552	Eh
Electronic Energy	-3531.39804302	Eh
One Electron Energy	-6164.86809369	Eh
Two Electron Energy	2633.47005067	Eh
Potential Energy	-2774.22691504	Eh
Kinetic Energy	1384.52881755	Eh
Virial Ratio	2.00373360
Dispersion correction	-0.026167058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17296	5.82978	0.65683
y	-8.78899	6.40717	-2.38182
z	3.72272	-3.55270	0.17002
μ [Debye]			6.29494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.69809749	Eh
Final Single Point Energy	-1389.72426455
Nuclear Repulsion	2141.69994552	Eh
Dispersion correction	-0.026167058	Eh

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