/case_studies/ru_c_h_activation/QCI_HEV Ru-CH_qci

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/QCI_HEV Ru-CH_qci_freq
Ru	-3.187675	2.892454	-3.123303
C	-3.616190	3.303115	-0.928893
C	-3.961314	1.979842	-1.202801
C	-3.050606	1.150702	-1.926615
C	-1.726369	1.597166	-2.210968
C	-2.352400	3.799210	-1.371611
C	-1.370966	2.927641	-1.919134
H	-4.347895	3.988853	-0.497529
H	-4.970656	1.618922	-0.995156
H	-3.362060	0.153919	-2.247194
H	-1.037327	0.937236	-2.741812
H	-2.125738	4.862096	-1.258467
H	-0.391708	3.319276	-2.198683
O	-5.026821	3.160592	-3.919592
C	-5.425516	3.245974	-5.103811
N	-4.591616	3.207999	-6.145226
C	-3.198913	3.061404	-6.168605
H	-5.027056	3.281655	-7.059357
C	-2.637508	3.036712	-7.458549
C	-1.272516	2.901538	-7.630171
C	-0.440981	2.797319	-6.508362
C	-1.002309	2.813416	-5.238536
C	-2.398246	2.945082	-4.999338
H	-1.648992	4.881561	-5.201996
H	-3.285690	3.128773	-8.334929
H	-0.853587	2.866129	-8.637952
H	0.638120	2.679273	-6.630677
H	-0.330259	2.708523	-4.385240
C	-6.886031	3.369519	-5.369477
H	-7.363873	2.396119	-5.173547
H	-7.111389	3.670594	-6.399805
H	-7.321775	4.091080	-4.665554
O	-1.558057	5.868546	-5.255458
C	-0.667415	6.332535	-6.091973
C	0.687064	6.642517	-5.587573
H	1.147330	5.708182	-5.225816
H	0.592736	7.307363	-4.714423
H	1.340993	7.107237	-6.335339
N	-0.995165	6.581706	-7.331204
C	-2.220067	6.339398	-8.016921
H	-0.251062	6.970289	-7.910060
C	-2.126435	6.004242	-9.370776
C	-3.460361	6.466506	-7.387403
C	-4.613746	6.229951	-8.130892
C	-4.532937	5.869085	-9.476890
C	-3.287650	5.760707	-10.097083
H	-1.151262	5.933562	-9.860193
H	-3.528855	6.775105	-6.345024
H	-5.590201	6.365821	-7.659535
H	-5.444242	5.701858	-10.055084
H	-3.218825	5.503433	-11.156031

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
Ru1	C2	2.273258
Ru1	O14	2.021987
Ru1	C4	2.117676
Ru1	C3	2.262677
Ru1	C7	2.179838
Ru1	C6	2.142035
Ru1	C5	2.155352
Ru1	C23	2.036044
C2	H8	1.091652
C2	C3	1.394700
C2	C6	1.428032
C3	H9	1.091857
C3	C4	1.428555
C4	H10	1.092406
C4	C5	1.426110
C5	C7	1.407708
C5	H11	1.091825
C6	H12	1.092659
C6	C7	1.422191
C7	H13	1.091087
O14	C15	1.252447
C15	N16	1.334682
C15	C29	1.489613
N16	C17	1.400592
N16	H18	1.015219
C17	C19	1.407033
C17	C23	1.421894
C19	C20	1.382364
C19	H25	1.093918
C20	H26	1.091961
C20	C21	1.400274
C21	H27	1.092408
C21	C22	1.388455
C22	H28	1.091223
C22	C23	1.422389
H24	O33	0.992606
C29	H32	1.098194
C29	H31	1.096817
C29	H30	1.101921
O33	C34	1.307014
C34	C35	1.478216
C34	N39	1.305833
C35	H37	1.101503
C35	H36	1.102586
C35	H38	1.096696
N39	H41	1.019686
N39	C40	1.424537
C40	C42	1.397863
C40	C43	1.396703
C42	H47	1.093383
C42	C46	1.391133
C43	H48	1.089256
C43	C44	1.392491
C44	C45	1.395874
C44	H49	1.092750
C45	C46	1.395394
C45	H50	1.092131
C46	H51	1.091924

Total SCF energy

	Value	Units
Total Energy	-1205.08137298	Eh
Nuclear Repulsion	2746.22969577	Eh
Electronic Energy	-3951.31106875	Eh
One Electron Energy	-7086.21603654	Eh
Two Electron Energy	3134.90496779	Eh
Potential Energy	-2338.15707311	Eh
Kinetic Energy	1133.07570013	Eh
Virial Ratio	2.06354886

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	25.02522	-23.88530	1.13992
y	72.34456	-70.91329	1.43126
z	-137.80887	136.30131	-1.50757
μ [Debye]			6.02610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1205.08137298	Eh
Dispersion correction	-0.06850213	Eh
Final Single Point Energy	-1205.14987511	Eh
Nuclear Repulsion	2746.22969577	Eh
Zero point vibrational energy	0.41906052	Eh


Total enthalpy	-1204.69836689	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0515036	Eh
Rotational entropy	0.01908307	Eh
Translational entropy	0.02375785	Eh
Final entropy	0.09434451	Eh
Final Gibbs free energy	-1204.7927114	Eh

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/QCI_HEV Ru-CH_qci_freq
Ru	-3.187675	2.892454	-3.123303
C	-3.616190	3.303115	-0.928893
C	-3.961314	1.979842	-1.202801
C	-3.050606	1.150702	-1.926615
C	-1.726369	1.597166	-2.210968
C	-2.352400	3.799210	-1.371611
C	-1.370966	2.927641	-1.919134
H	-4.347895	3.988853	-0.497529
H	-4.970656	1.618922	-0.995156
H	-3.362060	0.153919	-2.247194
H	-1.037327	0.937236	-2.741812
H	-2.125738	4.862096	-1.258467
H	-0.391708	3.319276	-2.198683
O	-5.026821	3.160592	-3.919592
C	-5.425516	3.245974	-5.103811
N	-4.591616	3.207999	-6.145226
C	-3.198913	3.061404	-6.168605
H	-5.027056	3.281655	-7.059357
C	-2.637508	3.036712	-7.458549
C	-1.272516	2.901538	-7.630171
C	-0.440981	2.797319	-6.508362
C	-1.002309	2.813416	-5.238536
C	-2.398246	2.945082	-4.999338
H	-1.648992	4.881561	-5.201996
H	-3.285690	3.128773	-8.334929
H	-0.853587	2.866129	-8.637952
H	0.638120	2.679273	-6.630677
H	-0.330259	2.708523	-4.385240
C	-6.886031	3.369519	-5.369477
H	-7.363873	2.396119	-5.173547
H	-7.111389	3.670594	-6.399805
H	-7.321775	4.091080	-4.665554
O	-1.558057	5.868546	-5.255458
C	-0.667415	6.332535	-6.091973
C	0.687064	6.642517	-5.587573
H	1.147330	5.708182	-5.225816
H	0.592736	7.307363	-4.714423
H	1.340993	7.107237	-6.335339
N	-0.995165	6.581706	-7.331204
C	-2.220067	6.339398	-8.016921
H	-0.251062	6.970289	-7.910060
C	-2.126435	6.004242	-9.370776
C	-3.460361	6.466506	-7.387403
C	-4.613746	6.229951	-8.130892
C	-4.532937	5.869085	-9.476890
C	-3.287650	5.760707	-10.097083
H	-1.151262	5.933562	-9.860193
H	-3.528855	6.775105	-6.345024
H	-5.590201	6.365821	-7.659535
H	-5.444242	5.701858	-10.055084
H	-3.218825	5.503433	-11.156031

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
Ru1	C2	2.273258
Ru1	O14	2.021987
Ru1	C4	2.117676
Ru1	C3	2.262677
Ru1	C7	2.179838
Ru1	C6	2.142035
Ru1	C5	2.155352
Ru1	C23	2.036044
C2	H8	1.091652
C2	C3	1.394700
C2	C6	1.428032
C3	H9	1.091857
C3	C4	1.428555
C4	H10	1.092406
C4	C5	1.426110
C5	C7	1.407708
C5	H11	1.091825
C6	H12	1.092659
C6	C7	1.422191
C7	H13	1.091087
O14	C15	1.252447
C15	N16	1.334682
C15	C29	1.489613
N16	C17	1.400592
N16	H18	1.015219
C17	C19	1.407033
C17	C23	1.421894
C19	C20	1.382364
C19	H25	1.093918
C20	H26	1.091961
C20	C21	1.400274
C21	H27	1.092408
C21	C22	1.388455
C22	H28	1.091223
C22	C23	1.422389
H24	O33	0.992606
C29	H32	1.098194
C29	H31	1.096817
C29	H30	1.101921
O33	C34	1.307014
C34	C35	1.478216
C34	N39	1.305833
C35	H37	1.101503
C35	H36	1.102586
C35	H38	1.096696
N39	H41	1.019686
N39	C40	1.424537
C40	C42	1.397863
C40	C43	1.396703
C42	H47	1.093383
C42	C46	1.391133
C43	H48	1.089256
C43	C44	1.392491
C44	C45	1.395874
C44	H49	1.092750
C45	C46	1.395394
C45	H50	1.092131
C46	H51	1.091924

Solvation input


CPCM Dielectric	-0.23070310Eh
Parameters:
Epsilon	10.1250
Refrac	1.4448
Epsilon function type	CPCM
Radii (Å):
Ru	2.0700
C	1.8500
H	1.2000
O	2.1140
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1206.51970443	Eh
Nuclear Repulsion	2746.22969577	Eh
Electronic Energy	-3952.74940020	Eh
One Electron Energy	-7088.22273514	Eh
Two Electron Energy	3135.47333494	Eh
Potential Energy	-2346.13404758	Eh
Kinetic Energy	1139.61434315	Eh
Virial Ratio	2.05870877

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	25.02522	-23.40730	1.61792
y	72.34456	-70.62069	1.72387
z	-137.80887	136.22098	-1.58789
μ [Debye]			7.23890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1206.51970443	Eh
Dispersion correction	-0.06485439	Eh
Final Single Point Energy	-1206.58455882	Eh
CPCM Dielectric	-0.2307031	Eh
Nuclear Repulsion	2746.22969577	Eh

Report data

This HTML file

Title:	/case_studies/ru_c_h_activation/QCI_HEV Ru-CH_qci_freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/472865
Program:	Orca 5.0.4 - RELEASE
Author:	Maiti, Shoubhik
Formula:	C22H24N2O2Ru
Calculation type:	Single point
Method:	DFT ( PBE0 )
Calculation type:	Single point
Method:	DFT ( PBE0 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results