bialaphos_CONF3_gas

Title:	bialaphos_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357809
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_CONF3_gas
P	2.929984	-0.020842	-0.336805
O	2.901194	0.722356	-1.751230
O	2.858060	0.876520	0.869881
O	-1.429959	-1.049664	1.912694
O	-2.708191	0.953568	-2.019943
O	0.620855	2.102782	1.100423
O	0.681356	2.185885	-1.136920
N	-1.821273	-1.777005	-0.207520
N	-0.012583	-3.716194	-0.022007
N	-2.006771	1.192304	0.125736
C	1.319150	-1.899558	0.967620
C	0.028044	-2.724010	1.037522
C	1.543203	-1.201093	-0.372170
C	-1.165518	-1.769218	0.962748
C	-2.955365	-0.943548	-0.580840
C	4.465553	-0.957200	-0.410719
C	-2.538554	0.500007	-0.909707
C	-4.117430	-1.005912	0.405810
C	-1.415854	2.508623	-0.023120
C	-1.865138	3.440408	1.090103
C	0.090039	2.279470	-0.076805
H	1.290108	-1.162970	1.771008
H	2.160738	-2.563288	1.193336
H	-0.011280	-3.161411	2.043748
H	0.661210	-0.620215	-0.657218
H	1.701942	-1.912913	-1.185452
H	-3.306433	-1.344548	-1.531460
H	-1.422094	-2.384485	-0.909775
H	4.558721	-1.586167	0.473470
H	5.307157	-0.266071	-0.424345
H	4.511549	-1.582366	-1.300847
H	-0.667535	-4.454247	0.197860
H	0.891453	-4.151789	-0.143257
H	-4.959597	-0.443523	0.002945
H	-4.439647	-2.038292	0.540925
H	-3.871335	-0.598905	1.382439
H	-1.725102	2.897719	-0.991823
H	-1.868584	0.711088	1.007579
H	2.174466	1.385330	-1.748887
H	-2.943924	3.580488	1.035769
H	-1.619309	3.045858	2.075271
H	-1.393449	4.418453	0.995360
H	1.558070	1.721546	1.051608

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	1.800056
P1	O3	1.505498
P1	O2	1.598052
P1	C13	1.821374
O2	H39	0.983704
O4	C14	1.220690
O5	C17	1.211247
O6	H43	1.012964
O6	C21	1.303399
O7	C21	1.217480
N8	H28	1.010712
N8	C15	1.456085
N8	C14	1.341493
N9	H33	1.010804
N9	C12	1.452130
N9	H32	1.010953
N10	C19	1.450530
N10	C17	1.354330
N10	H38	1.014057
C11	H22	1.090338
C11	H23	1.095334
C11	C12	1.533480
C11	C13	1.527446
C12	H24	1.097887
C12	C14	1.530297
C13	H26	1.092389
C13	H25	1.093884
C15	C18	1.525701
C15	H27	1.089829
C15	C17	1.538095
C16	H30	1.089102
C16	H31	1.088704
C16	H29	1.089068
C18	H34	1.089875
C18	H36	1.086288
C18	H35	1.089903
C19	H37	1.088768
C19	C20	1.519653
C19	C21	1.524174
C20	H42	1.089972
C20	H41	1.089338
C20	H40	1.089199

Total SCF energy

	Value	Units
Total Energy	-1389.69870071	Eh
Nuclear Repulsion	2148.31425051	Eh
Electronic Energy	-3538.01295122	Eh
One Electron Energy	-6177.98656083	Eh
Two Electron Energy	2639.97360961	Eh
Potential Energy	-2774.22628998	Eh
Kinetic Energy	1384.52758927	Eh
Virial Ratio	2.00373493
Dispersion correction	-0.026579589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85129	6.24938	0.39809
y	-9.77358	7.15580	-2.61779
z	4.75507	-4.36466	0.39041
μ [Debye]			6.80315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.69870071	Eh
Final Single Point Energy	-1389.7252803
Nuclear Repulsion	2148.31425051	Eh
Dispersion correction	-0.026579589	Eh

Report data

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