bialaphos_CONF83_octanol

Title:	bialaphos_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357786
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_CONF83_octanol
P	2.917838	-1.380627	0.458985
O	2.573681	0.069942	-0.130209
O	2.220448	-1.713654	1.755133
O	-1.838450	-1.746749	-0.739939
O	0.109367	0.967849	-0.423118
O	-2.257258	5.238680	-0.952325
O	-2.905545	4.163674	0.894304
N	-0.525923	-1.318093	1.036431
N	-0.604098	-4.299445	-1.014030
N	-1.924294	1.814512	0.026903
C	1.149655	-2.623218	-1.399023
C	0.080122	-3.168651	-0.420060
C	2.578861	-2.581547	-0.859318
C	-0.860703	-2.024437	-0.053113
C	-1.182160	-0.075061	1.335749
C	4.705042	-1.302635	0.622226
C	-0.943359	0.935241	0.215768
C	-0.647638	0.498062	2.643314
C	-1.846358	2.927097	-0.887070
C	-2.575844	2.638129	-2.198459
C	-2.396192	4.161181	-0.197737
H	1.155226	-3.285357	-2.266507
H	0.874116	-1.638350	-1.785024
H	0.572848	-3.527423	0.487230
H	3.261903	-2.349114	-1.681222
H	2.872729	-3.565692	-0.482542
H	-2.258239	-0.242093	1.439356
H	0.364150	-1.517789	1.494171
H	5.088515	-2.275591	0.929362
H	4.974928	-0.572094	1.385749
H	5.182848	-1.022358	-0.316109
H	-1.151597	-3.984644	-1.807707
H	-1.268880	-4.683544	-0.352633
H	-1.149120	1.434128	2.885912
H	-0.829243	-0.199826	3.460575
H	0.424618	0.689378	2.586445
H	-0.792522	3.115650	-1.104522
H	-2.781257	1.696699	0.549490
H	1.610312	0.309641	-0.187158
H	-2.162656	1.736719	-2.649346
H	-3.642038	2.479232	-2.032863
H	-2.453984	3.452128	-2.911269
H	-2.629097	6.015395	-0.504784

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	1.796338
P1	O2	1.603042
P1	O3	1.509059
P1	C13	1.815224
O2	H39	0.994373
O4	C14	1.226715
O5	C17	1.231857
O6	C21	1.322766
O6	H43	0.970486
O7	C21	1.204990
N8	H28	1.020605
N8	C15	1.437138
N8	C14	1.340935
N9	C12	1.449018
N9	H32	1.014287
N9	H33	1.013367
N10	C19	1.441966
N10	H38	1.010625
N10	C17	1.330797
C11	H23	1.093107
C11	H22	1.091324
C11	C13	1.528283
C11	C12	1.549118
C12	H24	1.093010
C12	C14	1.526115
C13	H26	1.094011
C13	H25	1.093662
C15	C18	1.524438
C15	H27	1.093883
C15	C17	1.527119
C16	H30	1.090640
C16	H31	1.089645
C16	H29	1.089967
C18	H36	1.090674
C18	H34	1.089292
C18	H35	1.089928
C19	C21	1.516727
C19	H37	1.092432
C19	C20	1.528199
C20	H40	1.089295
C20	H42	1.088826
C20	H41	1.090614

Solvation input


CPCM Dielectric	-0.05523794Eh
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	-1389.73582038	Eh
Nuclear Repulsion	2062.65435014	Eh
Electronic Energy	-3452.39017052	Eh
One Electron Energy	-6007.77278573	Eh
Two Electron Energy	2555.38261521	Eh
Potential Energy	-2774.16532731	Eh
Kinetic Energy	1384.42950694	Eh
Virial Ratio	2.00383285
Dispersion correction	-0.024424708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52550	-2.60508	-0.07958
y	-6.14328	7.55984	1.41655
z	-3.34175	2.82024	-0.52151
μ [Debye]			3.84218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73582038	Eh
Final Single Point Energy	-1389.76024508
CPCM Dielectric	-0.05523794	Eh
Nuclear Repulsion	2062.65435014	Eh
Dispersion correction	-0.024424708	Eh

Report data

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