bialaphos_CONF1_gas

Title:	bialaphos_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293354
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF1_gas
P	3.066532	0.111390	-0.015396
O	2.725144	0.124207	-1.579376
O	3.117630	1.467672	0.636821
O	-1.219020	-1.104811	1.711723
O	-2.939395	1.025223	-1.921842
O	0.859316	2.679823	0.682320
O	0.389349	1.330289	-1.036008
N	-1.949505	-1.772627	-0.338312
N	-0.337912	-3.886157	-0.309461
N	-2.126093	1.200091	0.190439
C	1.243149	-2.065201	-0.064777
C	0.043040	-2.790469	0.564938
C	1.842186	-0.967588	0.808540
C	-1.121596	-1.806897	0.714533
C	-3.110123	-0.912159	-0.522955
C	4.652388	-0.740470	0.011208
C	-2.708106	0.538647	-0.837739
C	-4.134996	-1.019584	0.602104
C	-1.427068	2.453601	0.019155
C	-1.727950	3.409166	1.161019
C	0.053889	2.116897	-0.166656
H	2.012005	-2.814590	-0.281850
H	0.928695	-1.663122	-1.028861
H	0.309721	-3.105391	1.582686
H	2.326996	-1.396326	1.690901
H	1.065551	-0.311657	1.200930
H	-3.583897	-1.265216	-1.438628
H	-1.711507	-2.417297	-1.079247
H	4.579373	-1.731879	-0.434242
H	5.000227	-0.837837	1.038297
H	5.386998	-0.161864	-0.546786
H	-0.967126	-4.524362	0.158300
H	0.470300	-4.419283	-0.598610
H	-4.460768	-2.053781	0.712446
H	-3.753645	-0.684009	1.562650
H	-5.009765	-0.418525	0.354386
H	-1.773191	2.884579	-0.923114
H	-1.902794	0.661632	1.019233
H	1.882948	0.615394	-1.699635
H	-2.798676	3.604887	1.193598
H	-1.426922	2.999917	2.125271
H	-1.213054	4.359323	1.030243
H	1.800564	2.294998	0.636483

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	C13	1.828138
P1	C16	1.800365
P1	O2	1.600857
P1	O3	1.505822
O2	H39	0.982355
O4	C14	1.223439
O5	C17	1.210591
O6	C21	1.298599
O6	H43	1.017909
O7	C21	1.219450
N8	C15	1.456548
N8	C14	1.339810
N8	H28	1.010558
N9	C12	1.452663
N9	H32	1.010948
N9	H33	1.010464
N10	C19	1.445428
N10	C17	1.354030
N10	H38	1.013262
C11	C12	1.537145
C11	C13	1.525215
C11	H22	1.095374
C11	H23	1.090874
C12	C14	1.531721
C12	H24	1.098228
C13	H25	1.094266
C13	H26	1.089668
C15	C17	1.538033
C15	C18	1.525668
C15	H27	1.089756
C16	H29	1.089334
C16	H31	1.088942
C16	H30	1.088753
C18	H34	1.089893
C18	H36	1.089888
C18	H35	1.086595
C19	C21	1.530075
C19	C20	1.519042
C19	H37	1.092435
C20	H41	1.089901
C20	H40	1.088955
C20	H42	1.088586

Total SCF energy

	Value	Units
Total Energy	-1389.69649044	Eh
Nuclear Repulsion	2143.90452744	Eh
Electronic Energy	-3533.60101788	Eh
One Electron Energy	-6169.35687293	Eh
Two Electron Energy	2635.75585505	Eh
Potential Energy	-2774.22070528	Eh
Kinetic Energy	1384.52421483	Eh
Virial Ratio	2.00373578
Dispersion correction	-0.026137409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.40885	5.85680	0.44795
y	-9.62850	7.09882	-2.52968
z	5.70116	-5.01246	0.68869
μ [Debye]			6.76054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.69649044	Eh
Nuclear Repulsion	2143.90452744	Eh
Dispersion correction	-0.026137409	Eh

Report data

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