bialaphos_CONF71_octanol

Title:	bialaphos_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293312
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF71_octanol
P	2.955306	-1.404716	0.574493
O	2.687215	0.125444	0.177291
O	2.228215	-1.864920	1.815078
O	-1.803079	-1.451217	-0.689736
O	0.247465	1.102874	-0.181422
O	-2.548897	4.929324	-1.395980
O	-3.316926	4.045607	0.505734
N	-0.457321	-1.292579	1.104515
N	-0.665309	-3.967182	-1.347297
N	-1.869149	1.781102	0.157146
C	1.165823	-2.338301	-1.452054
C	0.057347	-2.976358	-0.576576
C	2.585201	-2.410537	-0.890785
C	-0.835203	-1.854469	-0.052803
C	-1.019830	-0.033424	1.524626
C	4.741170	-1.440046	0.765142
C	-0.827261	0.994536	0.412905
C	-0.332398	0.450724	2.794179
C	-1.889100	2.731456	-0.927564
C	-2.485370	2.110955	-2.192586
C	-2.664223	3.960424	-0.502495
H	1.172636	-2.881829	-2.398363
H	0.924400	-1.304469	-1.711471
H	0.517702	-3.492553	0.270187
H	3.287000	-2.095308	-1.667996
H	2.843464	-3.444702	-0.644889
H	-2.088088	-0.151909	1.726177
H	0.419664	-1.593620	1.533847
H	5.068084	-2.465334	0.939495
H	5.033919	-0.837811	1.625964
H	5.250496	-1.059933	-0.119752
H	-1.164386	-3.509176	-2.101929
H	-1.375711	-4.401202	-0.769660
H	-0.767402	1.391869	3.127826
H	-0.462018	-0.278996	3.593370
H	0.735929	0.603377	2.640344
H	-0.861626	3.039030	-1.131615
H	-2.746156	1.573829	0.613602
H	1.736147	0.403081	0.087627
H	-1.909191	1.228676	-2.469022
H	-3.519444	1.805350	-2.029458
H	-2.457417	2.803771	-3.032031
H	-3.073280	5.701294	-1.130516

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	C13	1.815404
P1	C16	1.796359
P1	O2	1.603444
P1	O3	1.509801
O2	H39	0.994813
O4	C14	1.226817
O5	C17	1.232882
O6	C21	1.323020
O6	H43	0.970251
O7	C21	1.204078
N8	C15	1.441659
N8	C14	1.340858
N8	H28	1.021790
N9	C12	1.448439
N9	H32	1.014060
N9	H33	1.013266
N10	C19	1.442278
N10	C17	1.330274
N10	H38	1.010176
C11	C12	1.549935
C11	C13	1.528030
C11	H23	1.092882
C11	H22	1.091316
C12	C14	1.526309
C12	H24	1.093340
C13	H26	1.093920
C13	H25	1.093594
C15	C17	1.526338
C15	C18	1.522737
C15	H27	1.093543
C16	H30	1.090598
C16	H29	1.090178
C16	H31	1.089466
C18	H36	1.090087
C18	H35	1.089954
C18	H34	1.089175
C19	C20	1.529980
C19	C21	1.513890
C19	H37	1.091761
C20	H41	1.090557
C20	H40	1.089411
C20	H42	1.088781

Solvation input


CPCM Dielectric	-0.05375005Eh
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	-1389.73500467	Eh
Nuclear Repulsion	2076.43797710	Eh
Electronic Energy	-3466.17298176	Eh
One Electron Energy	-6035.27847045	Eh
Two Electron Energy	2569.10548869	Eh
Potential Energy	-2774.17456531	Eh
Kinetic Energy	1384.43956064	Eh
Virial Ratio	2.00382497
Dispersion correction	-0.025130826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58190	-3.56693	0.01497
y	-7.02799	8.02398	0.99598
z	-3.61758	2.86022	-0.75737
μ [Debye]			3.18061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73500467	Eh
CPCM Dielectric	-0.05375005	Eh
Nuclear Repulsion	2076.4379771	Eh
Dispersion correction	-0.025130826	Eh

Report data

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