bialaphos_CONF15_water

Title:	bialaphos_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357779
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_water
P	2.318395	-0.163125	0.580020
O	2.856532	1.231445	-0.034148
O	1.135543	0.004042	1.501156
O	-1.105909	-2.108092	-1.443946
O	-3.233338	1.292864	-0.827760
O	-0.575209	3.947708	-1.978759
O	0.674683	2.119830	-1.730897
N	-1.523827	-1.479486	0.677901
N	0.107698	-4.341310	0.255692
N	-1.233488	1.272777	0.220632
C	1.631518	-2.658550	-0.593624
C	0.392787	-2.914097	0.258655
C	1.984980	-1.198566	-0.866458
C	-0.798456	-2.114617	-0.253804
C	-2.691417	-0.696085	0.363104
C	3.774310	-0.802750	1.408359
C	-2.387116	0.706868	-0.158791
C	-3.584247	-0.577238	1.593288
C	-0.963376	2.666285	-0.039523
C	-0.155689	3.297053	1.092851
C	-0.205574	2.855331	-1.338417
H	2.475020	-3.161894	-0.117565
H	1.494303	-3.143491	-1.563486
H	0.600296	-2.629100	1.291223
H	1.198800	-0.700934	-1.440313
H	2.881404	-1.163411	-1.489803
H	-3.249482	-1.202721	-0.425113
H	-1.185061	-1.467397	1.628913
H	4.604685	-0.926003	0.714421
H	3.541858	-1.772534	1.847961
H	4.077243	-0.128810	2.209860
H	-0.175812	-4.622914	-0.676049
H	-0.678193	-4.534197	0.865035
H	-3.059267	-0.099818	2.421728
H	-4.470593	0.012330	1.367340
H	-3.911843	-1.564322	1.916375
H	-1.912972	3.194717	-0.114844
H	-0.519857	0.734922	0.710779
H	2.185583	1.652687	-0.604336
H	0.024724	4.351364	0.887206
H	-0.715687	3.228591	2.024038
H	0.807350	2.808206	1.229560
H	-0.025552	4.084643	-2.767188

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	1.793029
P1	O3	1.508501
P1	O2	1.616051
P1	C13	1.809862
O2	H39	0.976080
O4	C14	1.229231
O5	C17	1.227600
O6	C21	1.319074
O6	H43	0.970821
O7	C21	1.212376
N8	H28	1.009620
N8	C15	1.440861
N8	C14	1.340757
N9	C12	1.455411
N9	H32	1.013815
N9	H33	1.012980
N10	C19	1.443089
N10	H38	1.019216
N10	C17	1.339803
C11	C13	1.526737
C11	H23	1.092990
C11	H22	1.091551
C11	C12	1.525168
C12	H24	1.091091
C12	C14	1.523431
C13	H26	1.092415
C13	H25	1.093173
C15	H27	1.090597
C15	C18	1.524671
C15	C17	1.527498
C16	H31	1.090123
C16	H30	1.089846
C16	H29	1.089157
C18	H34	1.090801
C18	H36	1.089054
C18	H35	1.088234
C19	C20	1.527252
C19	H37	1.089333
C19	C21	1.515628
C20	H40	1.089225
C20	H42	1.088625
C20	H41	1.088758

Solvation input


CPCM Dielectric	-0.07345115Eh
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	-1389.73748120	Eh
Nuclear Repulsion	2142.62792515	Eh
Electronic Energy	-3532.36540635	Eh
One Electron Energy	-6167.30928992	Eh
Two Electron Energy	2634.94388357	Eh
Potential Energy	-2774.15733764	Eh
Kinetic Energy	1384.41985644	Eh
Virial Ratio	2.00384105
Dispersion correction	-0.027061989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73103	0.25881	1.98984
y	-7.05355	7.26123	0.20767
z	9.36843	-7.62814	1.74028
μ [Debye]			6.73993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.7374812	Eh
Final Single Point Energy	-1389.76454319
CPCM Dielectric	-0.07345115	Eh
Nuclear Repulsion	2142.62792515	Eh
Dispersion correction	-0.027061989	Eh

Report data

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