bialaphos_CONF41_water

Title:	bialaphos_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357772
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_CONF41_water
P	3.055294	-0.153378	0.039867
O	3.087431	0.906337	-1.167010
O	2.213236	0.347341	1.204206
O	-1.862745	-2.867479	-0.673690
O	-2.188888	0.281888	-1.610551
O	0.075340	1.618354	0.769295
O	0.720593	2.239065	-1.284629
N	-1.874304	-1.205686	0.868739
N	0.595066	-3.743393	0.644912
N	-2.488468	1.810960	0.010434
C	0.952327	-1.813729	-0.814343
C	0.215819	-2.365306	0.414076
C	2.468552	-1.729275	-0.622262
C	-1.274373	-2.178546	0.152641
C	-3.095546	-0.535520	0.442998
C	4.783273	-0.359300	0.459391
C	-2.592818	0.567020	-0.488321
C	-3.927283	-0.097382	1.631393
C	-1.522781	2.726967	-0.563119
C	-1.614146	4.090165	0.105375
C	-0.116772	2.156968	-0.398414
H	0.744889	-2.475073	-1.658846
H	0.537420	-0.842330	-1.095984
H	0.506297	-1.785088	1.292473
H	2.988485	-1.884698	-1.570512
H	2.812769	-2.523330	0.044649
H	-3.675739	-1.231710	-0.160721
H	-1.278214	-0.658804	1.475781
H	5.349924	-0.715987	-0.400314
H	4.880764	-1.086634	1.264568
H	5.203055	0.589945	0.791113
H	0.237991	-4.319144	-0.109071
H	0.156210	-4.078280	1.493774
H	-4.795974	0.474094	1.306234
H	-4.288190	-0.973259	2.168391
H	-3.361469	0.508644	2.341207
H	-1.713688	2.840747	-1.629428
H	-2.714337	1.955683	0.984779
H	2.240261	1.410161	-1.260709
H	-2.598961	4.523469	-0.063750
H	-1.444625	4.023967	1.180357
H	-0.873594	4.767944	-0.316348
H	0.977525	1.149938	0.899667

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	1.790060
P1	O3	1.521666
P1	O2	1.606419
P1	C13	1.807244
O2	H39	0.990109
O4	C14	1.226227
O5	C17	1.226320
O6	H43	1.024865
O6	C21	1.300214
O7	C21	1.222005
N8	H28	1.011387
N8	C14	1.348766
N8	C15	1.456643
N9	C12	1.447839
N9	H33	1.012576
N9	H32	1.013648
N10	H38	1.010599
N10	C19	1.449339
N10	C17	1.344259
C11	C13	1.530675
C11	H22	1.092516
C11	C12	1.534827
C11	H23	1.093200
C12	H24	1.092068
C12	C14	1.524434
C13	H26	1.092602
C13	H25	1.092550
C15	H27	1.088936
C15	C18	1.515267
C15	C17	1.528295
C16	H30	1.089417
C16	H31	1.089643
C16	H29	1.089684
C18	H36	1.091443
C18	H34	1.089466
C18	H35	1.088936
C19	C21	1.526069
C19	H37	1.089223
C19	C20	1.521033
C20	H40	1.089136
C20	H41	1.090278
C20	H42	1.088876

Solvation input


CPCM Dielectric	-0.07475403Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1389.73655881	Eh
Nuclear Repulsion	2136.11211199	Eh
Electronic Energy	-3525.84867080	Eh
One Electron Energy	-6153.87619317	Eh
Two Electron Energy	2628.02752237	Eh
Potential Energy	-2774.15734044	Eh
Kinetic Energy	1384.42078163	Eh
Virial Ratio	2.00383971
Dispersion correction	-0.026318493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.17407	3.42160	0.24753
y	0.03709	1.00187	1.03896
z	7.13755	-4.21896	2.91859
μ [Debye]			7.89957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73655881	Eh
Final Single Point Energy	-1389.7628773
CPCM Dielectric	-0.07475403	Eh
Nuclear Repulsion	2136.11211199	Eh
Dispersion correction	-0.026318493	Eh

Report data

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