bialaphos_CONF3_octanol

Title:	bialaphos_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357795
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_CONF3_octanol
P	2.945398	-0.048990	-0.389628
O	2.930902	0.621218	-1.852206
O	2.869925	0.964910	0.735407
O	-1.440130	-1.003818	1.904826
O	-2.541392	0.939917	-2.058267
O	0.634043	2.113454	1.006589
O	0.523091	2.151066	-1.226815
N	-1.804463	-1.759107	-0.208057
N	-0.002837	-3.694376	0.012729
N	-2.096758	1.224028	0.142330
C	1.323676	-1.867436	0.987331
C	0.030391	-2.690553	1.058096
C	1.555663	-1.209020	-0.370874
C	-1.160208	-1.740435	0.960460
C	-2.934378	-0.936741	-0.612697
C	4.484352	-0.961425	-0.375889
C	-2.499002	0.501994	-0.918930
C	-4.128962	-1.003392	0.330987
C	-1.480200	2.535311	0.035264
C	-1.838642	3.393342	1.233531
C	0.011949	2.272617	-0.127356
H	1.290877	-1.113550	1.775159
H	2.159204	-2.529971	1.229179
H	-0.015989	-3.117787	2.068011
H	0.678855	-0.636726	-0.688206
H	1.734189	-1.950834	-1.152532
H	-3.250331	-1.346093	-1.571325
H	-1.416569	-2.396279	-0.893305
H	4.565723	-1.524350	0.554010
H	5.325297	-0.269604	-0.431124
H	4.541224	-1.657632	-1.211874
H	-0.660260	-4.427283	0.249062
H	0.903247	-4.137494	-0.074397
H	-4.963103	-0.452592	-0.104957
H	-4.445832	-2.038959	0.455688
H	-3.932357	-0.587775	1.316149
H	-1.838717	3.010502	-0.876816
H	-2.005462	0.744854	1.032714
H	2.177477	1.236058	-1.938995
H	-2.910155	3.591624	1.236743
H	-1.581737	2.913041	2.177788
H	-1.322352	4.352404	1.190215
H	1.572259	1.722869	0.894825

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	1.789163
P1	O3	1.516375
P1	O2	1.608889
P1	C13	1.810355
O2	H39	0.976325
O4	C14	1.229955
O5	C17	1.221336
O6	H43	1.022398
O6	C21	1.303137
O7	C21	1.218545
N8	H28	1.012924
N8	C15	1.454898
N8	C14	1.334483
N9	H33	1.012390
N9	C12	1.449675
N9	H32	1.012527
N10	H38	1.015247
N10	C19	1.452952
N10	C17	1.345142
C11	H23	1.093412
C11	H22	1.090914
C11	C12	1.534639
C11	C13	1.527105
C12	H24	1.097546
C12	C14	1.526363
C13	H26	1.092313
C13	H25	1.094081
C15	C18	1.523815
C15	H27	1.089203
C15	C17	1.534043
C16	H30	1.090347
C16	H29	1.090054
C16	H31	1.089408
C18	H34	1.090513
C18	H36	1.087168
C18	H35	1.090117
C19	H37	1.089142
C19	C20	1.516754
C19	C21	1.523799
C20	H41	1.090097
C20	H40	1.089709
C20	H42	1.090060

Solvation input


CPCM Dielectric	-0.05607731Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1389.73453594	Eh
Nuclear Repulsion	2147.76757207	Eh
Electronic Energy	-3537.50210801	Eh
One Electron Energy	-6177.34279004	Eh
Two Electron Energy	2639.84068202	Eh
Potential Energy	-2774.17917909	Eh
Kinetic Energy	1384.44464315	Eh
Virial Ratio	2.00382095
Dispersion correction	-0.026645332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85816	6.39241	0.53425
y	-9.89219	6.00313	-3.88906
z	5.54239	-4.96060	0.58179
μ [Debye]			10.08702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73453594	Eh
Final Single Point Energy	-1389.76118128
CPCM Dielectric	-0.05607731	Eh
Nuclear Repulsion	2147.76757207	Eh
Dispersion correction	-0.026645332	Eh

Report data

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