C36

Title:	C36
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200515
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C20H28ClN2OPRu
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

54
C36
Ru	-0.332450	-0.770531	0.118477
P	1.771010	0.157307	0.047826
N	-0.931293	1.246150	-0.242743
C	-0.445347	3.501272	-0.813888
C	-0.039379	2.178106	-0.624305
C	-2.242927	1.536538	-0.106065
H	2.090784	2.519009	-0.738880
C	1.358010	1.710184	-0.885338
H	1.416123	1.428428	-1.952093
C	-1.785756	3.831728	-0.637116
H	-2.121645	4.860483	-0.780555
H	0.286827	4.254736	-1.108726
C	-2.702112	2.841984	-0.294696
H	-3.758650	3.084214	-0.179934
C	2.411073	0.813186	1.719113
Cl	-0.780890	-0.980726	-2.421231
H	-0.277562	-0.493110	1.696426
N	-2.475559	-0.816073	0.316019
C	-4.583045	-1.871330	0.748966
C	-3.205737	-1.910493	0.570275
C	-3.102724	0.386588	0.215623
C	-5.235435	-0.643580	0.662971
H	-6.315647	-0.571451	0.801502
H	-5.127254	-2.794492	0.952271
C	-4.485030	0.494004	0.391758
H	-4.970682	1.466766	0.311710
H	-2.655927	-2.852179	0.632428
C	0.188324	-2.483911	0.474991
O	0.525101	-3.578389	0.721219
C	3.770808	1.499901	1.623039
H	4.590958	0.806399	1.395679
H	3.783940	2.309047	0.877554
H	4.007974	1.961124	2.595484
C	1.401094	1.850962	2.216000
H	0.371396	1.465792	2.241440
H	1.665380	2.147287	3.243389
H	1.412961	2.769796	1.610644
C	2.478829	-0.332996	2.727732
H	2.779805	0.062262	3.711044
H	1.504570	-0.826048	2.853878
H	3.211053	-1.103778	2.453446
C	3.936612	-1.620334	-0.070714
H	4.530353	-1.157521	0.729048
H	3.248545	-2.346918	0.387700
H	4.637593	-2.193991	-0.697593
C	2.580941	-1.348302	-2.121601
H	1.987926	-0.695230	-2.775967
H	3.387327	-1.793553	-2.726527
H	1.912037	-2.156774	-1.796425
C	4.175895	0.436988	-1.491321
H	4.954221	-0.079191	-2.076316
H	3.687930	1.143842	-2.177881
H	4.692565	1.016252	-0.717486
C	3.201245	-0.603577	-0.941657

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	Cl16	2.587547
Ru1	P2	2.300091
Ru1	N18	2.152676
Ru1	N3	2.134501
Ru1	C28	1.825919
Ru1	H17	1.603090
P2	C15	1.906058
P2	C54	1.898313
P2	C8	1.858169
N3	C6	1.350330
N3	C5	1.345229
C4	C5	1.396968
C4	C10	1.391814
C4	H12	1.091199
C5	C8	1.496591
C6	C21	1.471434
C6	C13	1.396647
H7	C8	1.101184
C8	H9	1.104866
C10	C13	1.391601
C10	H11	1.091665
C13	H14	1.090008
C15	C34	1.530991
C15	C38	1.528279
C15	C30	1.526331
N18	C21	1.360077
N18	C20	1.339986
C19	C22	1.392974
C19	C20	1.389403
C19	H24	1.090745
C20	H27	1.092212
C21	C25	1.397616
C22	C25	1.389518
C22	H23	1.091445
C25	H26	1.090198
C28	O29	1.171294
C30	H33	1.102100
C30	H32	1.100290
C30	H31	1.097854
C34	H36	1.101446
C34	H37	1.100387
C34	H35	1.099673
C38	H39	1.101689
C38	H40	1.099179
C38	H41	1.097948
C42	C54	1.527449
C42	H45	1.101560
C42	H44	1.100683
C42	H43	1.098337
C46	C54	1.526977
C46	H48	1.102017
C46	H49	1.098544
C46	H47	1.098346
C50	C54	1.528021
C50	H51	1.102021
C50	H52	1.099599
C50	H53	1.096045

Solvation input


CPCM Dielectric	-0.03874146Eh
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	-1860.27101632	Eh
Nuclear Repulsion	3190.68483594	Eh
Electronic Energy	-5050.95585226	Eh
One Electron Energy	-8933.57378205	Eh
Two Electron Energy	3882.61792979	Eh
Potential Energy	-3654.68603140	Eh
Kinetic Energy	1794.41501507	Eh
Virial Ratio	2.03670054

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.60062	-51.56879	-0.96817
y	60.81820	-56.74422	4.07398
z	2.81340	-0.81999	1.99341
μ [Debye]			11.78813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.27101632	Eh
CPCM Dielectric	-0.03874146	Eh
Nuclear Repulsion	3190.68483594	Eh

Report data

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