bialaphos_CONF95_octanol

Title:	bialaphos_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357783
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_CONF95_octanol
P	2.847650	-1.422490	1.057966
O	2.609056	0.130818	0.747170
O	1.890284	-2.018392	2.062177
O	-1.481212	-1.349480	-1.224287
O	0.286937	1.168706	0.062788
O	-2.691952	4.911340	-1.463952
O	-3.881620	3.522569	-0.183375
N	-0.591013	-1.399047	0.840584
N	-0.189542	-3.806932	-1.840262
N	-1.882277	1.741712	-0.041057
C	1.586339	-2.171604	-1.394296
C	0.329474	-2.891372	-0.845290
C	2.846310	-2.289638	-0.537980
C	-0.678267	-1.824873	-0.427198
C	-1.284083	-0.209088	1.265571
C	4.551081	-1.435716	1.627973
C	-0.890965	0.954897	0.361436
C	-0.917720	0.125117	2.705005
C	-1.688710	2.860374	-0.933095
C	-1.513998	2.408904	-2.385388
C	-2.879053	3.785875	-0.798347
H	1.814839	-2.624803	-2.360473
H	1.382198	-1.118537	-1.605358
H	0.607813	-3.484236	0.030055
H	3.695689	-1.898304	-1.105085
H	3.070222	-3.340952	-0.334394
H	-2.364751	-0.366957	1.203684
H	0.172772	-1.745233	1.423971
H	4.628343	-0.906550	2.578326
H	5.220688	-0.965423	0.908497
H	4.876441	-2.464609	1.782857
H	-0.529133	-3.281648	-2.638435
H	-0.994907	-4.296638	-1.467909
H	0.150197	0.316113	2.813550
H	-1.458567	1.009571	3.039426
H	-1.186909	-0.700392	3.363965
H	-0.798720	3.413200	-0.620821
H	-2.831332	1.468875	0.172680
H	1.682588	0.413102	0.514084
H	-2.405636	1.894255	-2.744717
H	-1.312450	3.255439	-3.039866
H	-0.670249	1.725105	-2.461719
H	-3.476650	5.478380	-1.397041

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	1.796318
P1	O2	1.601963
P1	C13	1.816312
P1	O3	1.509996
O2	H39	0.996171
O4	C14	1.227220
O5	C17	1.233839
O6	H43	0.970444
O6	C21	1.320874
O7	C21	1.205264
N8	H28	1.021544
N8	C14	1.340228
N8	C15	1.441167
N9	C12	1.448308
N9	H32	1.014064
N9	H33	1.013445
N10	C19	1.443816
N10	H38	1.010361
N10	C17	1.328073
C11	C13	1.527984
C11	C12	1.548930
C11	H22	1.091375
C11	H23	1.093239
C12	H24	1.093247
C12	C14	1.525701
C13	H25	1.093707
C13	H26	1.094004
C15	H27	1.093890
C15	C18	1.522460
C15	C17	1.525406
C16	H29	1.090485
C16	H30	1.089585
C16	H31	1.090169
C18	H36	1.090026
C18	H35	1.089317
C18	H34	1.090279
C19	H37	1.093258
C19	C21	1.513812
C19	C20	1.530851
C20	H42	1.088724
C20	H40	1.090412
C20	H41	1.088846

Solvation input


CPCM Dielectric	-0.05321048Eh
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	-1389.73550836	Eh
Nuclear Repulsion	2078.16918949	Eh
Electronic Energy	-3467.90469785	Eh
One Electron Energy	-6038.76517406	Eh
Two Electron Energy	2570.86047621	Eh
Potential Energy	-2774.17785918	Eh
Kinetic Energy	1384.44235082	Eh
Virial Ratio	2.00382331
Dispersion correction	-0.025161650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00114	-5.85386	0.14728
y	-5.91891	7.16900	1.25009
z	-2.76848	2.33245	-0.43604
μ [Debye]			3.38597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73550836	Eh
Final Single Point Energy	-1389.76067001
CPCM Dielectric	-0.05321048	Eh
Nuclear Repulsion	2078.16918949	Eh
Dispersion correction	-0.025161650	Eh

Report data

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