bialaphos_CONF94_octanol

Title:	bialaphos_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357784
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_CONF94_octanol
P	2.896387	-1.373949	0.494361
O	2.553672	0.073595	-0.104031
O	2.180420	-1.707917	1.780265
O	-1.837735	-1.770464	-0.765784
O	0.095761	0.975492	-0.457353
O	-1.996905	5.233618	-0.951751
O	-2.331664	4.204432	1.000758
N	-0.537757	-1.314344	1.011437
N	-0.591302	-4.315242	-1.017596
N	-1.981841	1.758233	-0.080439
C	1.164072	-2.638221	-1.384242
C	0.082847	-3.182026	-0.417376
C	2.584977	-2.581295	-0.824460
C	-0.864495	-2.037445	-0.068952
C	-1.202253	-0.070678	1.289229
C	4.679866	-1.285567	0.687470
C	-0.972455	0.921699	0.152801
C	-0.664655	0.536897	2.579937
C	-1.925889	2.883257	-0.978407
C	-2.963000	2.758021	-2.092174
C	-2.108811	4.163305	-0.181729
H	1.187698	-3.309182	-2.244715
H	0.887227	-1.659030	-1.783537
H	0.563690	-3.537014	0.497392
H	3.277127	-2.347367	-1.638139
H	2.881292	-3.561514	-0.439610
H	-2.276439	-0.242939	1.401989
H	0.345560	-1.510473	1.484870
H	5.172968	-1.005024	-0.242820
H	5.063332	-2.255461	1.004306
H	4.931910	-0.551500	1.453628
H	-1.124213	-4.003786	-1.821973
H	-1.268771	-4.694501	-0.366335
H	0.408199	0.722732	2.516371
H	-1.162444	1.482205	2.794022
H	-0.847579	-0.136136	3.417261
H	-0.929735	2.910948	-1.424779
H	-2.834232	1.630923	0.446968
H	1.590558	0.308531	-0.180947
H	-2.803144	1.824793	-2.630487
H	-3.978228	2.753186	-1.693167
H	-2.879237	3.573550	-2.808223
H	-2.124990	6.041100	-0.429081

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	1.796079
P1	O2	1.603406
P1	O3	1.509203
P1	C13	1.814924
O2	H39	0.994334
O4	C14	1.226397
O5	C17	1.231368
O6	C21	1.323264
O6	H43	0.970369
O7	C21	1.204006
N8	H28	1.021202
N8	C15	1.437160
N8	C14	1.340475
N9	C12	1.448765
N9	H32	1.013914
N9	H33	1.013382
N10	C19	1.440540
N10	H38	1.010414
N10	C17	1.331559
C11	H23	1.093112
C11	H22	1.091403
C11	C13	1.528256
C11	C12	1.549065
C12	H24	1.092715
C12	C14	1.526081
C13	H26	1.093957
C13	H25	1.093557
C15	C18	1.524495
C15	H27	1.093739
C15	C17	1.526135
C16	H31	1.090586
C16	H29	1.089630
C16	H30	1.090012
C18	H34	1.090684
C18	H35	1.089602
C18	H36	1.089746
C19	C21	1.518776
C19	H37	1.091942
C19	C20	1.527010
C20	H42	1.088499
C20	H41	1.090834
C20	H40	1.089151

Solvation input


CPCM Dielectric	-0.05620745Eh
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	-1389.73547125	Eh
Nuclear Repulsion	2065.57391133	Eh
Electronic Energy	-3455.30938258	Eh
One Electron Energy	-6013.71818207	Eh
Two Electron Energy	2558.40879949	Eh
Potential Energy	-2774.17846544	Eh
Kinetic Energy	1384.44299419	Eh
Virial Ratio	2.00382282
Dispersion correction	-0.024483397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04578	-1.32018	-0.27440
y	-5.87013	7.24296	1.37283
z	-3.23538	2.63410	-0.60128
μ [Debye]			3.87279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73547125	Eh
Final Single Point Energy	-1389.75995465
CPCM Dielectric	-0.05620745	Eh
Nuclear Repulsion	2065.57391133	Eh
Dispersion correction	-0.024483397	Eh

Report data

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