C62

Title:	C62
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200489
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C15H26ClN2OPRu
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

47
C62
Ru	-0.318290	0.404873	-0.361855
P	1.842771	-0.289122	-0.073430
N	-0.727348	-1.794113	-0.551999
C	0.440506	-2.671389	-0.306766
C	-1.923948	-2.042133	0.255824
H	2.394586	-2.617310	0.628570
C	1.489553	-1.994553	0.554239
H	1.102528	-1.850515	1.574992
C	2.877398	-0.520418	-1.601894
Cl	-0.583926	0.250883	2.219347
H	-0.191972	0.359553	-1.972614
N	-2.480400	0.241450	-0.382878
C	-4.727360	1.069519	-0.469489
C	-3.355466	1.235551	-0.604257
C	-2.946610	-0.977687	-0.019599
C	-5.217413	-0.181863	-0.102990
H	-6.290443	-0.352043	0.006516
H	-5.394843	1.912232	-0.654402
C	-4.313351	-1.216588	0.116053
H	-4.655493	-2.214615	0.396970
H	-2.927209	2.197218	-0.896454
C	-0.016289	2.187745	-0.453146
O	0.157192	3.340629	-0.582853
C	3.301892	0.836854	-2.142427
H	2.447441	1.519664	-2.265623
H	4.032959	1.329477	-1.481881
H	3.783370	0.730235	-3.126048
C	4.053091	-1.465696	-1.424741
H	3.740737	-2.483960	-1.152622
H	4.625595	-1.545303	-2.361731
H	4.757419	-1.116362	-0.653249
H	2.167679	-0.966426	-2.321592
H	4.013411	0.400928	0.676382
C	2.699831	1.960977	1.335494
H	1.705795	2.087894	1.790993
H	3.440928	2.436372	1.996428
H	2.702143	2.513407	0.385087
C	3.074613	-0.240767	2.488302
H	3.789889	0.262153	3.157256
H	2.093158	-0.233500	2.985086
H	3.403896	-1.284916	2.390847
C	3.020474	0.485878	1.154149
H	-0.992511	-1.897060	-1.530619
H	-1.632403	-1.983702	1.317560
H	0.115495	-3.621329	0.148262
H	-2.351607	-3.043800	0.078952
H	0.864565	-2.929846	-1.288441

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	2.288013
Ru1	N3	2.244777
Ru1	N12	2.168379
Ru1	C22	1.810572
Ru1	H11	1.616340
P2	C42	1.869374
P2	C9	1.860149
P2	C7	1.851277
N3	C4	1.481093
N3	C5	1.464904
N3	H43	1.019121
C4	C7	1.516554
C4	H45	1.102302
C4	H47	1.100142
C5	C15	1.501579
C5	H46	1.103410
C5	H44	1.102586
H6	C7	1.101107
C7	H8	1.101123
C9	C24	1.521367
C9	C28	1.518943
C9	H32	1.104803
N12	C15	1.354850
N12	C14	1.342753
C13	C16	1.392993
C13	C14	1.388460
C13	H18	1.090822
C14	H21	1.092514
C15	C19	1.394079
C16	C19	1.391389
C16	H17	1.091946
C19	H20	1.091803
C22	O23	1.173056
C24	H26	1.101570
C24	H25	1.100679
C24	H27	1.100318
C28	H31	1.101504
C28	H30	1.100931
C28	H29	1.099307
H33	C42	1.105170
C34	C42	1.520400
C34	H36	1.100935
C34	H35	1.100770
C34	H37	1.099299
C38	C42	1.520167
C38	H39	1.100930
C38	H40	1.100046
C38	H41	1.099169

Solvation input


CPCM Dielectric	-0.03527238Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
Ru	2.0700
P	2.1200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800
O	2.2940

Total SCF energy

	Value	Units
Total Energy	-1668.51000343	Eh
Nuclear Repulsion	2424.74751110	Eh
Electronic Energy	-4093.25751453	Eh
One Electron Energy	-7147.74040411	Eh
Two Electron Energy	3054.48288958	Eh
Potential Energy	-3271.87219567	Eh
Kinetic Energy	1603.36219224	Eh
Virial Ratio	2.04063200

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.89365	-42.68915	-0.79550
y	-36.23819	32.57230	-3.66589
z	18.67695	-20.62734	-1.95039
μ [Debye]			10.74660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.51000343	Eh
Final Single Point Energy	-1668.51000343
CPCM Dielectric	-0.03527238	Eh
Nuclear Repulsion	2424.7475111	Eh

Report data

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