bialaphos_CONF89_gas

Title:	bialaphos_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357808
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_CONF89_gas
P	2.878022	-1.418338	0.534817
O	2.672599	0.090117	0.057943
O	2.134275	-1.832736	1.770929
O	-1.831461	-1.357982	-0.674724
O	0.255616	1.140624	-0.158401
O	-2.698861	5.006739	-1.246684
O	-3.700203	3.790386	0.333983
N	-0.491327	-1.258526	1.129549
N	-0.819231	-3.920282	-1.317900
N	-1.836084	1.863827	0.198699
C	1.079216	-2.381268	-1.464477
C	-0.041610	-2.958955	-0.563032
C	2.499927	-2.471904	-0.904769
C	-0.888175	-1.798082	-0.038223
C	-1.032503	0.006566	1.539047
C	4.670015	-1.498855	0.735969
C	-0.814679	1.037932	0.433243
C	-0.350796	0.480010	2.818228
C	-1.800429	2.872429	-0.830105
C	-2.060908	2.286257	-2.221769
C	-2.837677	3.921762	-0.490257
H	1.058892	-2.965340	-2.385685
H	0.861266	-1.350724	-1.756969
H	0.415026	-3.488896	0.277623
H	3.206708	-2.203787	-1.695235
H	2.724158	-3.505131	-0.624341
H	-2.107077	-0.096174	1.724067
H	0.391413	-1.567326	1.549397
H	5.193661	-1.166314	-0.158782
H	4.969668	-2.521164	0.962274
H	4.967208	-0.865081	1.570373
H	-1.386766	-3.421985	-1.994166
H	-1.474690	-4.388596	-0.705388
H	-0.749441	1.442504	3.136323
H	-0.519847	-0.237894	3.619779
H	0.725012	0.579829	2.678786
H	-0.813248	3.340876	-0.823081
H	-2.726193	1.679934	0.634168
H	1.740658	0.430314	0.014985
H	-1.323638	1.514752	-2.431171
H	-3.049033	1.830114	-2.274318
H	-1.985404	3.052130	-2.991787
H	-3.401201	5.632537	-1.024607

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	1.805044
P1	O2	1.595319
P1	O3	1.500952
P1	C13	1.823558
O2	H39	0.993022
O4	C14	1.220086
O5	C17	1.227241
O6	H43	0.966552
O6	C21	1.329897
O7	C21	1.200243
N8	H28	1.025114
N8	C14	1.346217
N8	C15	1.435625
N9	H32	1.013771
N9	H33	1.011986
N9	C12	1.448679
N10	H38	1.007841
N10	C19	1.441176
N10	C17	1.334309
C11	C12	1.550025
C11	C13	1.529676
C11	H22	1.090952
C11	H23	1.093195
C12	H24	1.093643
C12	C14	1.529615
C13	H25	1.093738
C13	H26	1.093836
C15	C17	1.527732
C15	H27	1.095216
C15	C18	1.524853
C16	H31	1.089139
C16	H29	1.088746
C16	H30	1.089092
C18	H35	1.089242
C18	H36	1.089390
C18	H34	1.089264
C19	H37	1.092711
C19	C21	1.514094
C19	C20	1.532376
C20	H42	1.088664
C20	H41	1.089596
C20	H40	1.087491

Total SCF energy

	Value	Units
Total Energy	-1389.69770251	Eh
Nuclear Repulsion	2080.49898022	Eh
Electronic Energy	-3470.19668273	Eh
One Electron Energy	-6042.90679284	Eh
Two Electron Energy	2572.71011011	Eh
Potential Energy	-2774.24691632	Eh
Kinetic Energy	1384.54921381	Eh
Virial Ratio	2.00371853
Dispersion correction	-0.025105867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75886	-4.68306	0.07580
y	-6.69776	7.64971	0.95195
z	-3.22093	2.88058	-0.34035
μ [Debye]			2.57687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.69770251	Eh
Final Single Point Energy	-1389.72280838
Nuclear Repulsion	2080.49898022	Eh
Dispersion correction	-0.025105867	Eh

Report data

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