bialaphos_CONF73_octanol

Title:	bialaphos_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357790
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_CONF73_octanol
P	2.957457	-1.404983	0.572797
O	2.677911	0.116684	0.153036
O	2.229597	-1.855939	1.815772
O	-1.777830	-1.453357	-0.714883
O	0.236698	1.092793	-0.207660
O	-2.612844	4.935713	-1.363179
O	-3.371182	4.005530	0.520821
N	-0.452164	-1.294839	1.094234
N	-0.656235	-3.985000	-1.334512
N	-1.871061	1.784790	0.153999
C	1.185957	-2.370039	-1.453444
C	0.071500	-2.990103	-0.573829
C	2.601087	-2.433304	-0.881069
C	-0.817863	-1.857970	-0.066096
C	-1.023258	-0.038033	1.508399
C	4.742672	-1.420747	0.772274
C	-0.833360	0.989041	0.395808
C	-0.343563	0.454644	2.778637
C	-1.885839	2.755829	-0.912423
C	-2.427118	2.148562	-2.207883
C	-2.706345	3.953252	-0.482399
H	1.197483	-2.932209	-2.388999
H	0.946814	-1.340858	-1.732759
H	0.526728	-3.499726	0.279791
H	3.308517	-2.129313	-1.657548
H	2.857691	-3.463463	-0.617336
H	-2.091862	-0.162557	1.705447
H	0.421353	-1.592820	1.532435
H	5.023739	-0.803835	1.626130
H	5.253343	-1.047702	-0.114671
H	5.078434	-2.439885	0.962968
H	-1.155445	-3.531705	-2.091961
H	-1.366349	-4.411622	-0.751055
H	-0.471880	-0.272700	3.579993
H	0.724147	0.613021	2.627303
H	-0.785876	1.394485	3.106256
H	-0.862355	3.098032	-1.079458
H	-2.743932	1.590891	0.623443
H	1.725589	0.389231	0.062142
H	-2.378061	2.857645	-3.032980
H	-1.828276	1.279307	-2.477899
H	-3.461747	1.826135	-2.086804
H	-3.162388	5.688092	-1.093108

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	1.796394
P1	O2	1.603064
P1	O3	1.509347
P1	C13	1.816086
O2	H39	0.994716
O4	C14	1.227262
O5	C17	1.232867
O6	H43	0.970057
O6	C21	1.322779
O7	C21	1.204654
N8	H28	1.021687
N8	C14	1.340604
N8	C15	1.441264
N9	H33	1.013257
N9	H32	1.014108
N9	C12	1.448467
N10	H38	1.009890
N10	C19	1.442356
N10	C17	1.329854
C11	C12	1.549263
C11	C13	1.527812
C11	H22	1.091527
C11	H23	1.092895
C12	H24	1.093442
C12	C14	1.526592
C13	H25	1.093521
C13	H26	1.093905
C15	C17	1.526041
C15	H27	1.093732
C15	C18	1.522570
C16	H29	1.090252
C16	H30	1.089320
C16	H31	1.089836
C18	H34	1.089801
C18	H35	1.089949
C18	H36	1.089163
C19	H37	1.092027
C19	C21	1.513926
C19	C20	1.529697
C20	H40	1.089032
C20	H42	1.090448
C20	H41	1.089552

Solvation input


CPCM Dielectric	-0.05370358Eh
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	-1389.73525346	Eh
Nuclear Repulsion	2075.99885951	Eh
Electronic Energy	-3465.73411297	Eh
One Electron Energy	-6034.42754924	Eh
Two Electron Energy	2568.69343626	Eh
Potential Energy	-2774.17761039	Eh
Kinetic Energy	1384.44235693	Eh
Virial Ratio	2.00382313
Dispersion correction	-0.025087771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79077	-3.76922	0.02155
y	-6.90048	7.94439	1.04391
z	-3.54247	2.85498	-0.68749
μ [Debye]			3.17762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73525346	Eh
Final Single Point Energy	-1389.76034123
CPCM Dielectric	-0.05370358	Eh
Nuclear Repulsion	2075.99885951	Eh
Dispersion correction	-0.025087771	Eh

Report data

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