bialaphos_CONF10_water

Title:	bialaphos_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357781
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_CONF10_water
P	2.671856	-0.138870	-0.206994
O	3.024572	1.098175	-1.171435
O	2.004206	0.317871	1.082090
O	-1.555278	-2.750821	-0.843354
O	-1.715917	0.401490	-1.476491
O	0.051300	1.908966	0.838218
O	0.706424	2.631066	-1.180326
N	-1.518138	-1.222146	0.825236
N	0.327505	-4.070402	1.043245
N	-2.476582	1.897723	0.005574
C	1.390353	-2.641441	-0.598530
C	0.394194	-2.701736	0.555946
C	1.658115	-1.261610	-1.200464
C	-0.978152	-2.213494	0.097922
C	-2.739843	-0.518739	0.474282
C	4.259570	-0.910036	0.083359
C	-2.300000	0.637771	-0.424031
C	-3.514369	-0.141862	1.722742
C	-1.591265	2.927122	-0.508711
C	-1.834344	4.244154	0.210339
C	-0.145834	2.467666	-0.322705
H	2.326362	-3.089303	-0.258514
H	1.024867	-3.285695	-1.402292
H	0.751523	-2.076879	1.376271
H	0.733380	-0.735220	-1.453665
H	2.198048	-1.388088	-2.142417
H	-3.352393	-1.183226	-0.135878
H	-0.937264	-0.779918	1.524171
H	4.134722	-1.773945	0.735052
H	4.928155	-0.202466	0.573328
H	4.711446	-1.240216	-0.851024
H	-0.057265	-4.661766	0.314673
H	-0.321013	-4.122404	1.819811
H	-2.921536	0.464581	2.410284
H	-4.421315	0.407171	1.469924
H	-3.815648	-1.043100	2.254014
H	-1.760084	3.068139	-1.576251
H	-2.838250	2.043172	0.937443
H	2.268930	1.726230	-1.250258
H	-1.160192	5.010644	-0.168470
H	-2.854847	4.582313	0.035255
H	-1.680159	4.151659	1.285569
H	0.906334	1.357656	0.922509

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	1.788809
P1	O2	1.607742
P1	O3	1.521876
P1	C13	1.809751
O2	H39	0.985729
O4	C14	1.227923
O5	C17	1.226643
O6	C21	1.303361
O6	H43	1.020848
O7	C21	1.220064
N8	H28	1.010688
N8	C14	1.342885
N8	C15	1.452761
N9	H32	1.014188
N9	C12	1.454357
N9	H33	1.013082
N10	C17	1.342841
N10	C19	1.451874
N10	H38	1.010118
C11	C13	1.529037
C11	H23	1.093013
C11	H22	1.091927
C11	C12	1.526035
C12	H24	1.091359
C12	C14	1.526925
C13	H26	1.093069
C13	H25	1.093770
C15	H27	1.090438
C15	C18	1.516766
C15	C17	1.529034
C16	H31	1.089166
C16	H30	1.089831
C16	H29	1.089325
C18	H35	1.089911
C18	H36	1.088691
C18	H34	1.091759
C19	C21	1.528060
C19	H37	1.089967
C19	C20	1.520097
C20	H41	1.089235
C20	H42	1.090160
C20	H40	1.088799

Solvation input


CPCM Dielectric	-0.07454148Eh
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	-1389.73625257	Eh
Nuclear Repulsion	2153.87325458	Eh
Electronic Energy	-3543.60950714	Eh
One Electron Energy	-6189.61241570	Eh
Two Electron Energy	2646.00290856	Eh
Potential Energy	-2774.15741028	Eh
Kinetic Energy	1384.42115771	Eh
Virial Ratio	2.00383922
Dispersion correction	-0.026648257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65701	4.05174	-0.60527
y	-2.54572	3.28288	0.73716
z	7.19816	-4.64550	2.55266
μ [Debye]			6.92651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73625257	Eh
Final Single Point Energy	-1389.76290082
CPCM Dielectric	-0.07454148	Eh
Nuclear Repulsion	2153.87325458	Eh
Dispersion correction	-0.026648257	Eh

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