/Orca 14

Title:	/Orca 14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/194876
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C20H29N2OPRu
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

54
/Orca 14
Ru	-0.079414	-1.404631	-1.409389
P	-2.305888	-1.074685	-0.810663
O	-0.495962	-3.936140	-2.964251
N	0.159264	0.446994	-0.405150
C	-2.119281	0.294111	0.277789
C	-0.906908	0.972303	0.294860
C	-0.675965	2.196383	0.993651
H	-1.494540	2.635748	1.548832
C	0.547429	2.800436	0.956649
H	0.704271	3.730309	1.489895
C	1.606856	2.233500	0.230987
H	2.575833	2.706885	0.200794
C	1.363032	1.049086	-0.438208
C	-0.332396	-2.964620	-2.344594
C	-3.414882	-0.504952	-2.251333
C	-3.307843	-1.459738	-3.437391
H	-3.945448	-1.101194	-4.249520
H	-2.287800	-1.506874	-3.817306
H	-3.624699	-2.474277	-3.202812
C	-4.877161	-0.332951	-1.850410
H	-5.418286	0.135656	-2.676445
H	-5.377123	-1.275914	-1.637892
H	-4.988735	0.320038	-0.983738
C	-2.904472	0.868148	-2.690202
H	-3.068972	1.624609	-1.923457
H	-1.842122	0.858602	-2.931907
H	-3.446281	1.177382	-3.587043
C	-3.214584	-2.424916	0.164336
C	-3.780173	-3.504195	-0.752685
H	-4.614294	-3.154704	-1.357972
H	-3.019946	-3.908980	-1.421777
H	-4.151100	-4.333824	-0.145871
C	-4.319407	-1.842659	1.045825
H	-4.779500	-2.652546	1.617056
H	-3.918734	-1.127392	1.763881
H	-5.111975	-1.353593	0.486747
C	-2.199914	-3.087121	1.094029
H	-1.462350	-3.670223	0.543062
H	-1.674210	-2.357391	1.713198
H	-2.723985	-3.769956	1.766408
C	2.374694	0.343171	-1.233459
C	3.666401	0.823513	-1.426205
C	2.860207	-1.517299	-2.537983
C	4.561673	0.106766	-2.193656
H	3.961043	1.760224	-0.975722
C	4.151904	-1.088501	-2.763647
H	2.494624	-2.443310	-2.961802
H	5.566563	0.477145	-2.347309
H	4.815503	-1.683539	-3.374721
N	1.987739	-0.829732	-1.793176
H	-0.439527	-0.626158	-2.765260
H	-2.970822	0.745793	0.772773
H	-0.013135	-2.127307	0.296308
H	0.757137	-2.222514	0.037681

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	2.329061
Ru1	N50	2.179661
Ru1	N4	2.119901
Ru1	H54	1.860850
Ru1	H53	1.853660
Ru1	C14	1.836348
Ru1	H51	1.604396
P2	C15	1.905254
P2	C28	1.897228
P2	C5	1.758736
O3	C14	1.163864
N4	C6	1.379379
N4	C13	1.346352
C5	C6	1.389275
C5	H52	1.083581
C6	C7	1.428291
C7	C9	1.364896
C7	H8	1.082281
C9	C11	1.403705
C9	H10	1.083335
C11	C13	1.382067
C11	H12	1.078852
C13	C41	1.467719
C15	C24	1.529225
C15	C16	1.526371
C15	C20	1.525970
C16	H17	1.092999
C16	H18	1.089516
C16	H19	1.088446
C20	H21	1.093043
C20	H23	1.090855
C20	H22	1.088258
C24	H27	1.092477
C24	H25	1.089583
C24	H26	1.089541
C28	C33	1.528620
C28	C37	1.527220
C28	C29	1.525012
C29	H32	1.092746
C29	H31	1.090633
C29	H30	1.088244
C33	H34	1.092661
C33	H35	1.089840
C33	H36	1.086240
C37	H40	1.092249
C37	H39	1.091898
C37	H38	1.089758
C41	C42	1.391541
C41	N50	1.355994
C42	C44	1.379935
C42	H45	1.080359
C43	C46	1.379592
C43	N50	1.337418
C43	H47	1.082021
C44	C46	1.386169
C44	H48	1.081940
C46	H49	1.080669

Solvation input


CPCM Dielectric	-0.01834303Eh
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	-1400.57125651	Eh
Nuclear Repulsion	2785.42324417	Eh
Electronic Energy	-4185.99450069	Eh
One Electron Energy	-7487.75878460	Eh
Two Electron Energy	3301.76428391	Eh
Potential Energy	-2736.63924501	Eh
Kinetic Energy	1336.06798849	Eh
Virial Ratio	2.04827843

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.97693	62.07838	2.10145
y	37.55733	-37.18449	0.37284
z	22.49590	-22.21326	0.28264
μ [Debye]			5.47224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.57125651	Eh
Final Single Point Energy	-1400.57125651
CPCM Dielectric	-0.01834303	Eh
Nuclear Repulsion	2785.42324417	Eh

Report data

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