bialaphos_CONF16_water

Title:	bialaphos_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357777
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_CONF16_water
P	2.316083	-0.158801	0.571603
O	2.891862	1.228980	-0.025129
O	1.120894	0.026390	1.473158
O	-1.116456	-2.085709	-1.449630
O	-3.290966	1.285704	-0.789141
O	-0.506289	3.980343	-1.958142
O	0.640561	2.080745	-1.746447
N	-1.523439	-1.473705	0.679824
N	0.108467	-4.327561	0.228294
N	-1.261016	1.276856	0.203896
C	1.630516	-2.643959	-0.618006
C	0.394764	-2.900366	0.238549
C	1.990115	-1.184050	-0.883421
C	-0.801207	-2.099245	-0.261207
C	-2.702159	-0.700455	0.381674
C	3.745505	-0.828962	1.421572
C	-2.421433	0.705974	-0.144822
C	-3.576661	-0.589896	1.626046
C	-0.993407	2.668735	-0.064151
C	-0.215019	3.314324	1.081494
C	-0.204897	2.850395	-1.345651
H	2.473667	-3.153748	-0.148107
H	1.487670	-3.122357	-1.590240
H	0.607925	-2.621852	1.271987
H	1.209929	-0.682619	-1.461923
H	2.892228	-1.150196	-1.499048
H	-3.267497	-1.212293	-0.398133
H	-1.176520	-1.465189	1.628124
H	4.582442	-0.973079	0.739587
H	3.484866	-1.792135	1.859974
H	4.052920	-0.160667	2.226086
H	-0.176822	-4.603352	-0.704768
H	-0.676537	-4.523657	0.837707
H	-4.471438	-0.007613	1.414804
H	-3.890702	-1.579735	1.954419
H	-3.041938	-0.108185	2.445833
H	-1.943902	3.191041	-0.168231
H	-0.537391	0.740905	0.681441
H	2.246034	1.663373	-0.610423
H	0.749269	2.833381	1.239415
H	-0.039122	4.369229	0.875728
H	-0.793165	3.244163	2.001349
H	0.065428	4.112123	-2.731686

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	1.792989
P1	O3	1.508501
P1	O2	1.616647
P1	C13	1.809554
O2	H39	0.973838
O4	C14	1.229599
O5	C17	1.227730
O6	C21	1.320138
O6	H43	0.970874
O7	C21	1.211527
N8	C14	1.341066
N8	C15	1.440899
N8	H28	1.009801
N9	H32	1.013931
N9	C12	1.455664
N9	H33	1.012951
N10	C19	1.442495
N10	H38	1.019277
N10	C17	1.339432
C11	C13	1.526791
C11	H23	1.092936
C11	H22	1.091601
C11	C12	1.525291
C12	H24	1.091330
C12	C14	1.523777
C13	H26	1.092680
C13	H25	1.093063
C15	H27	1.090726
C15	C18	1.524939
C15	C17	1.527759
C16	H31	1.090122
C16	H30	1.089877
C16	H29	1.089191
C18	H34	1.088257
C18	H36	1.090883
C18	H35	1.089143
C19	C20	1.528128
C19	H37	1.089531
C19	C21	1.515583
C20	H42	1.088719
C20	H41	1.089084
C20	H40	1.089081

Solvation input


CPCM Dielectric	-0.07394572Eh
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	-1389.73712932	Eh
Nuclear Repulsion	2141.29343252	Eh
Electronic Energy	-3531.03056185	Eh
One Electron Energy	-6164.69005849	Eh
Two Electron Energy	2633.65949665	Eh
Potential Energy	-2774.14806886	Eh
Kinetic Energy	1384.41093954	Eh
Virial Ratio	2.00384726
Dispersion correction	-0.027036368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.75304	0.38262	2.13566
y	-7.09311	7.28708	0.19397
z	9.38894	-7.64491	1.74403
μ [Debye]			7.02582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73712932	Eh
Final Single Point Energy	-1389.76416569
CPCM Dielectric	-0.07394572	Eh
Nuclear Repulsion	2141.29343252	Eh
Dispersion correction	-0.027036368	Eh

Report data

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