/Orca 11

Title:	/Orca 11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194881
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C20H29N2OPRu
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

54
/Orca 11
Ru	0.757122	-0.408844	-0.809673
P	-1.346294	-0.241449	0.034794
O	0.088832	-2.193572	-3.118921
N	1.239057	0.862861	0.824721
C	-0.941574	0.374476	1.736291
C	0.333915	1.149522	1.776342
C	0.626497	2.076178	2.765822
H	-0.118085	2.310653	3.514310
C	1.875127	2.676427	2.786067
H	2.118193	3.402983	3.549873
C	2.816217	2.328504	1.835259
H	3.802132	2.769719	1.852286
C	2.473638	1.406177	0.854423
C	0.349508	-1.501086	-2.216202
C	-2.433764	1.146428	-0.668391
C	-2.572299	0.963776	-2.178197
H	-3.120662	1.811630	-2.595108
H	-1.597730	0.924045	-2.663796
H	-3.120052	0.061071	-2.443194
C	-3.816807	1.255639	-0.035247
H	-4.308017	2.153401	-0.418730
H	-4.463375	0.413938	-0.274976
H	-3.769395	1.357300	1.049597
C	-1.704791	2.465750	-0.401815
H	-1.701542	2.726624	0.657219
H	-0.676800	2.448264	-0.763281
H	-2.226072	3.268833	-0.926995
C	-2.418255	-1.765624	0.376479
C	-3.200403	-2.132386	-0.882712
H	-3.995799	-1.424791	-1.108944
H	-2.552133	-2.207941	-1.756651
H	-3.668493	-3.109062	-0.740954
C	-3.372704	-1.592826	1.558106
H	-3.934534	-2.520448	1.690587
H	-2.840077	-1.412161	2.491622
H	-4.098307	-0.796877	1.423557
C	-1.490589	-2.934678	0.704496
H	-0.853715	-3.199982	-0.137052
H	-0.840777	-2.727089	1.555055
H	-2.102330	-3.803748	0.957827
C	3.376812	0.930710	-0.191959
C	4.695457	1.355821	-0.310450
C	3.641704	-0.475301	-2.015740
C	5.495755	0.843923	-1.311741
H	5.088129	2.084769	0.384148
C	4.956922	-0.093317	-2.179829
H	3.182867	-1.201295	-2.673444
H	6.522532	1.168817	-1.412081
H	5.542366	-0.527744	-2.977863
N	2.854154	0.017914	-1.051374
H	0.492966	0.958538	-1.783876
H	-1.760167	0.925148	2.202630
H	-0.791322	-0.526929	2.339867
H	1.104557	-1.718078	0.241701

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	2.272775
Ru1	N50	2.153621
Ru1	N4	2.126203
Ru1	C14	1.826873
Ru1	H54	1.714699
Ru1	H51	1.699583
P2	C15	1.898226
P2	C28	1.894455
P2	C5	1.854253
O3	C14	1.167215
N4	C13	1.349172
N4	C6	1.344262
C5	C6	1.493041
C5	H53	1.095176
C5	H52	1.091241
C6	C7	1.386855
C7	C9	1.385563
C7	H8	1.081487
C9	C11	1.382294
C9	H10	1.081834
C11	C13	1.389276
C11	H12	1.080273
C13	C41	1.461748
C15	C24	1.530711
C15	C16	1.527111
C15	C20	1.524994
C16	H17	1.092416
C16	H18	1.089573
C16	H19	1.088638
C20	H21	1.092851
C20	H23	1.090628
C20	H22	1.088109
C24	H27	1.092012
C24	H25	1.090696
C24	H26	1.089830
C28	C33	1.528749
C28	C37	1.528020
C28	C29	1.527034
C29	H32	1.092291
C29	H31	1.090748
C29	H30	1.088359
C33	H34	1.092560
C33	H35	1.089855
C33	H36	1.085421
C37	H40	1.092560
C37	H39	1.090321
C37	H38	1.088209
C41	C42	1.390534
C41	N50	1.358294
C42	C44	1.380254
C42	H45	1.080751
C43	C46	1.379360
C43	N50	1.339215
C43	H47	1.081745
C44	C46	1.386484
C44	H48	1.081617
C46	H49	1.080893

Solvation input


CPCM Dielectric	-0.03844683Eh
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	-1400.59340942	Eh
Nuclear Repulsion	2792.24080438	Eh
Electronic Energy	-4192.83421380	Eh
One Electron Energy	-7501.31347220	Eh
Two Electron Energy	3308.47925840	Eh
Potential Energy	-2736.62466646	Eh
Kinetic Energy	1336.03125703	Eh
Virial Ratio	2.04832383

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.19080	57.32172	1.13091
y	33.17664	-30.52211	2.65453
z	44.38592	-41.54351	2.84241
μ [Debye]			10.29501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.59340942	Eh
CPCM Dielectric	-0.03844683	Eh
Nuclear Repulsion	2792.24080438	Eh

Report data

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