C25

Title:	C25
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200526
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C19H27ClN3OPRu
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

53
C25
C	-0.307753	3.632018	0.102115
Ru	-0.342904	-0.727732	0.208462
C	-3.102811	0.461145	0.229428
C	-4.495917	0.565886	0.188428
C	-5.275009	-0.579092	0.300584
C	-4.641659	-1.810113	0.452949
C	-3.252806	-1.847015	0.481971
N	-2.497127	-0.747134	0.375010
H	-4.964522	1.542446	0.062737
H	-6.363821	-0.509994	0.267243
H	-5.208662	-2.737231	0.544762
H	-2.716447	-2.792209	0.590742
C	-2.207308	1.625364	0.141310
C	-2.628108	2.952154	0.096396
C	-1.654436	3.954951	0.066603
C	0.056814	2.272998	0.156625
N	-0.891652	1.316163	0.144451
H	-3.687507	3.205330	0.091509
H	-1.956629	5.003304	0.024885
H	0.465703	4.401187	0.096095
N	1.351560	1.843867	0.234955
H	2.069822	2.560142	0.161225
P	1.759868	0.143101	0.111569
H	-0.221874	-0.536546	1.789565
C	0.159095	-2.481758	0.394684
O	0.487017	-3.595504	0.533678
Cl	-0.974759	-1.006219	-2.299604
C	2.959171	-0.081508	1.567186
C	3.701643	-1.404341	1.387220
H	4.410058	-1.394718	0.548149
H	4.284310	-1.622705	2.295961
H	3.010270	-2.248310	1.240424
C	2.147320	-0.153517	2.860022
H	2.842555	-0.167071	3.714318
H	1.484123	0.714877	2.989016
H	1.531097	-1.059627	2.917512
C	3.938554	1.083493	1.711210
H	3.419828	2.034618	1.901799
H	4.581603	0.899105	2.586063
H	4.605338	1.219623	0.853645
C	2.712055	0.063911	-1.536476
C	1.927316	0.912905	-2.538170
H	2.323549	0.723997	-3.548789
H	0.858206	0.657838	-2.555568
H	2.039412	1.989754	-2.344262
C	2.684780	-1.399350	-1.983116
H	3.234913	-1.503825	-2.931963
H	3.157810	-2.079251	-1.259060
H	1.652076	-1.738407	-2.153857
C	4.145218	0.584932	-1.508824
H	4.205603	1.636021	-1.189733
H	4.823031	-0.009419	-0.882278
H	4.548259	0.545883	-2.533922

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C16	1.408125
C1	C15	1.385317
C1	H20	1.090821
Ru2	P23	2.278023
Ru2	N8	2.160739
Ru2	N17	2.117246
Ru2	C25	1.833927
Ru2	H24	1.597212
C3	C13	1.471427
C3	C4	1.397639
C3	N8	1.359406
C4	C5	1.389438
C4	H9	1.090440
C5	C6	1.392753
C5	H10	1.091512
C6	C7	1.389646
C6	H11	1.090628
C7	N8	1.338742
C7	H12	1.092201
C13	C14	1.392646
C13	N17	1.351505
C14	C15	1.398044
C14	H18	1.089242
C15	H19	1.091836
C16	N21	1.366256
C16	N17	1.347319
N21	P23	1.753438
N21	H22	1.017048
P23	C41	1.904989
P23	C28	1.899368
C25	O26	1.169308
C28	C37	1.528778
C28	C33	1.528304
C28	C29	1.527593
C29	H31	1.101360
C29	H32	1.100831
C29	H30	1.098173
C33	H34	1.101525
C33	H35	1.100263
C33	H36	1.097302
C37	H39	1.101308
C37	H38	1.100018
C37	H40	1.094783
C41	C46	1.530152
C41	C42	1.529705
C41	C50	1.525183
C42	H43	1.101834
C42	H45	1.099895
C42	H44	1.099253
C46	H47	1.101759
C46	H49	1.100268
C46	H48	1.100127
C50	H53	1.102176
C50	H51	1.100115
C50	H52	1.097836

Solvation input


CPCM Dielectric	-0.04001021Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	1.8500
Ru	2.0700
N	1.8900
H	1.2000
P	2.1200
O	2.2940
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1876.34686043	Eh
Nuclear Repulsion	3199.73287972	Eh
Electronic Energy	-5076.07974015	Eh
One Electron Energy	-8974.06135259	Eh
Two Electron Energy	3897.98161244	Eh
Potential Energy	-3686.76425825	Eh
Kinetic Energy	1810.41739783	Eh
Virial Ratio	2.03641672

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.02402	-51.25047	-0.22645
y	55.11204	-51.24739	3.86465
z	-7.83944	10.05610	2.21665
μ [Debye]			11.33891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1876.34686043	Eh
Final Single Point Energy	-1876.34686043
CPCM Dielectric	-0.04001021	Eh
Nuclear Repulsion	3199.73287972	Eh

Report data

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