/Orca 15

Title:	/Orca 15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194875
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C20H29N2O2PRu
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

55
/Orca 15
Ru	0.758231	-0.440952	-0.775584
P	-1.352191	-0.246251	0.037181
O	0.136496	-2.298141	-3.032388
N	1.218782	0.903100	0.811720
C	-0.942309	0.360292	1.738393
C	0.325531	1.148766	1.779685
C	0.625327	2.046790	2.795966
H	-0.109485	2.255303	3.561550
C	1.873681	2.644939	2.820348
H	2.125344	3.346872	3.604367
C	2.810278	2.321242	1.854872
H	3.800520	2.751811	1.886317
C	2.456564	1.429266	0.850653
C	0.376923	-1.578670	-2.143279
C	-2.412664	1.149652	-0.680844
C	-2.571369	0.953204	-2.187140
H	-3.102693	1.810383	-2.607015
H	-1.604658	0.883623	-2.684752
H	-3.145194	0.062737	-2.436523
C	-3.787643	1.283721	-0.034339
H	-4.270451	2.185771	-0.418170
H	-4.447198	0.448953	-0.263153
H	-3.728526	1.389839	1.049493
C	-1.659500	2.459682	-0.438100
H	-1.625882	2.725709	0.619215
H	-0.640262	2.427607	-0.821837
H	-2.182774	3.267457	-0.954085
C	-2.437567	-1.757844	0.369571
C	-3.229814	-2.115554	-0.885072
H	-4.027342	-1.406433	-1.099480
H	-2.589315	-2.184869	-1.765412
H	-3.696197	-3.093416	-0.745408
C	-3.381168	-1.591095	1.559456
H	-3.946220	-2.517314	1.689249
H	-2.840106	-1.419476	2.489716
H	-4.103937	-0.790126	1.435386
C	-1.498465	-2.922505	0.680646
H	-0.869367	-3.170280	-0.174353
H	-0.841036	-2.710901	1.523655
H	-2.097131	-3.803263	0.925316
C	3.359431	0.959801	-0.203843
C	4.670343	1.403642	-0.333896
C	3.633436	-0.460208	-2.012948
C	5.473295	0.889301	-1.333141
H	5.057991	2.145688	0.349475
C	4.945364	-0.066455	-2.186523
H	3.180950	-1.199205	-2.661184
H	6.495191	1.227012	-1.441528
H	5.535130	-0.505761	-2.978707
N	2.846123	0.035283	-1.053188
H	0.431983	0.791795	-1.799894
H	-1.762882	0.890266	2.224842
O	1.445689	-1.800278	0.791459
H	-0.764508	-0.551884	2.317707
H	1.133762	-2.682194	0.575821

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Ru1	P2	2.269885
Ru1	O53	2.185404
Ru1	N50	2.159434
Ru1	N4	2.130286
Ru1	C14	1.819447
Ru1	H51	1.635639
P2	C15	1.894389
P2	C28	1.890354
P2	C5	1.852031
O3	C14	1.168742
N4	C13	1.345537
N4	C6	1.339853
C5	C6	1.493591
C5	H54	1.095118
C5	H52	1.091259
C6	C7	1.388939
C7	C9	1.384473
C7	H8	1.081455
C9	C11	1.383524
C9	H10	1.082003
C11	C13	1.388953
C11	H12	1.080258
C13	C41	1.465445
C15	C24	1.530477
C15	C16	1.527320
C15	C20	1.525290
C16	H17	1.092408
C16	H18	1.089490
C16	H19	1.088301
C20	H21	1.092760
C20	H23	1.090618
C20	H22	1.088212
C24	H27	1.092042
C24	H25	1.090787
C24	H26	1.089554
C28	C37	1.528108
C28	C33	1.527748
C28	C29	1.526349
C29	H32	1.092352
C29	H31	1.090890
C29	H30	1.088519
C33	H34	1.092708
C33	H35	1.089764
C33	H36	1.085974
C37	H40	1.092703
C37	H38	1.090037
C37	H39	1.089795
C41	C42	1.390108
C41	N50	1.356321
C42	C44	1.381220
C42	H45	1.080694
C43	C46	1.380697
C43	N50	1.336605
C43	H47	1.082160
C44	C46	1.385800
C44	H48	1.081697
C46	H49	1.080911
O53	H55	0.959986

Solvation input


CPCM Dielectric	-0.03296109Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
Ru	2.0700
P	2.1200
O	2.2940
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1475.85620033	Eh
Nuclear Repulsion	3018.48024469	Eh
Electronic Energy	-4494.33644502	Eh
One Electron Energy	-8057.79624792	Eh
Two Electron Energy	3563.45980290	Eh
Potential Energy	-2887.00754009	Eh
Kinetic Energy	1411.15133976	Eh
Virial Ratio	2.04585253

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.80281	55.33343	0.53062
y	31.38410	-28.44940	2.93470
z	44.14730	-42.31305	1.83425
μ [Debye]			8.89937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1475.85620033	Eh
CPCM Dielectric	-0.03296109	Eh
Nuclear Repulsion	3018.48024469	Eh

Report data

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