/case_studies/ru_c_h_activation/NEB_TS_H Ru-CH_nebtsh

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/NEB_TS_H Ru-CH_nebtsh_freq
Ru	0.213870	-0.612536	1.947348
C	0.254446	-0.357505	4.191385
C	-0.650002	-1.367294	3.834869
C	-0.253704	-2.419552	2.953237
C	1.089936	-2.490687	2.495364
C	1.567184	-0.389620	3.640025
C	2.011847	-1.474889	2.846022
H	-0.071734	0.488126	4.799333
H	-1.696312	-1.288156	4.138666
H	-0.982141	-3.162591	2.623007
H	1.383694	-3.280290	1.800990
H	2.243507	0.449166	3.822331
H	3.028118	-1.486475	2.448455
O	-1.661987	-0.024884	1.349739
C	-2.371806	-0.377728	0.383963
N	-1.907476	-1.106174	-0.636736
C	-0.584121	-1.475023	-0.921434
H	-2.590283	-1.367578	-1.340338
C	-0.389492	-2.232112	-2.082531
C	0.891644	-2.595347	-2.475066
C	1.998710	-2.196618	-1.720635
C	1.795524	-1.467976	-0.557964
C	0.507491	-1.088886	-0.106728
H	0.615857	0.385567	0.083634
H	-1.249027	-2.534309	-2.687823
H	1.028693	-3.187786	-3.382666
H	3.008480	-2.462967	-2.038042
H	2.666950	-1.156075	0.024076
C	-3.799296	0.050879	0.341009
H	-4.211751	0.054942	1.357595
H	-4.414948	-0.585980	-0.307274
H	-3.847493	1.083302	-0.040440
O	0.773292	1.301942	0.771962
C	1.201059	2.454320	0.415123
C	1.856047	3.315185	1.428458
H	2.675311	2.755242	1.902319
H	1.123121	3.560555	2.213533
H	2.247635	4.246521	1.001392
N	1.041913	2.861170	-0.822999
C	0.300444	2.143027	-1.821565
H	1.424004	3.772474	-1.071489
C	0.975969	1.417060	-2.801263
C	-1.092847	2.229642	-1.808389
C	-1.820058	1.574476	-2.799586
C	-1.156387	0.847045	-3.787648
C	0.236461	0.766300	-3.786276
H	2.067260	1.373007	-2.801811
H	-1.595429	2.831877	-1.047750
H	-2.909126	1.663275	-2.819778
H	-1.727352	0.356992	-4.579795
H	0.754305	0.206944	-4.567809

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	2.258847
Ru1	C3	2.208771
Ru1	C4	2.120317
Ru1	O14	2.054583
Ru1	C6	2.178602
Ru1	C5	2.143657
Ru1	C7	2.187233
Ru1	C23	2.128932
C2	H8	1.091369
C2	C3	1.401715
C2	C6	1.424188
C3	C4	1.428837
C3	H9	1.092392
C4	H10	1.091686
C4	C5	1.421294
C5	H11	1.091752
C5	C7	1.415884
C6	C7	1.416324
C6	H12	1.092799
C7	H13	1.091330
O14	C15	1.249426
C15	N16	1.337184
C15	C29	1.491066
N16	H18	1.014699
N16	C17	1.402986
C17	C19	1.399718
C17	C23	1.415791
C19	H25	1.093847
C19	C20	1.388284
C20	H26	1.092476
C20	C21	1.397765
C21	C22	1.387086
C21	H27	1.091478
C22	H28	1.093360
C22	C23	1.416458
H24	O33	1.156860
C29	H32	1.101691
C29	H30	1.097079
C29	H31	1.097674
O33	C34	1.279958
C34	N39	1.312936
C34	C35	1.482210
C35	H37	1.101694
C35	H38	1.096865
C35	H36	1.099670
N39	C40	1.436189
N39	H41	1.018929
C40	C42	1.393976
C40	C43	1.396043
C42	H47	1.092180
C42	C46	1.393058
C43	H48	1.092633
C43	C44	1.393036
C44	C45	1.394949
C44	H49	1.092869
C45	C46	1.395187
C45	H50	1.092543
C46	H51	1.091712

Total SCF energy

	Value	Units
Total Energy	-1205.07499957	Eh
Nuclear Repulsion	2868.17116732	Eh
Electronic Energy	-4073.24616690	Eh
One Electron Energy	-7329.34107186	Eh
Two Electron Energy	3256.09490497	Eh
Potential Energy	-2338.14719797	Eh
Kinetic Energy	1133.07219840	Eh
Virial Ratio	2.06354653

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-12.54275	12.61382	0.07107
y	35.30804	-34.06218	1.24586
z	-109.87600	109.61332	-0.26267
μ [Debye]			3.24137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1205.07499957	Eh
Dispersion correction	-0.07292352	Eh
Final Single Point Energy	-1205.14792309	Eh
Nuclear Repulsion	2868.17116732	Eh
Zero point vibrational energy	0.41579001	Eh


Total enthalpy	-1204.70102081	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04784351	Eh
Rotational entropy	0.01882815	Eh
Translational entropy	0.02375785	Eh
Final entropy	0.09042952	Eh
Final Gibbs free energy	-1204.79145032	Eh

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/NEB_TS_H Ru-CH_nebtsh_freq
Ru	0.213870	-0.612536	1.947348
C	0.254446	-0.357505	4.191385
C	-0.650002	-1.367294	3.834869
C	-0.253704	-2.419552	2.953237
C	1.089936	-2.490687	2.495364
C	1.567184	-0.389620	3.640025
C	2.011847	-1.474889	2.846022
H	-0.071734	0.488126	4.799333
H	-1.696312	-1.288156	4.138666
H	-0.982141	-3.162591	2.623007
H	1.383694	-3.280290	1.800990
H	2.243507	0.449166	3.822331
H	3.028118	-1.486475	2.448455
O	-1.661987	-0.024884	1.349739
C	-2.371806	-0.377728	0.383963
N	-1.907476	-1.106174	-0.636736
C	-0.584121	-1.475023	-0.921434
H	-2.590283	-1.367578	-1.340338
C	-0.389492	-2.232112	-2.082531
C	0.891644	-2.595347	-2.475066
C	1.998710	-2.196618	-1.720635
C	1.795524	-1.467976	-0.557964
C	0.507491	-1.088886	-0.106728
H	0.615857	0.385567	0.083634
H	-1.249027	-2.534309	-2.687823
H	1.028693	-3.187786	-3.382666
H	3.008480	-2.462967	-2.038042
H	2.666950	-1.156075	0.024076
C	-3.799296	0.050879	0.341009
H	-4.211751	0.054942	1.357595
H	-4.414948	-0.585980	-0.307274
H	-3.847493	1.083302	-0.040440
O	0.773292	1.301942	0.771962
C	1.201059	2.454320	0.415123
C	1.856047	3.315185	1.428458
H	2.675311	2.755242	1.902319
H	1.123121	3.560555	2.213533
H	2.247635	4.246521	1.001392
N	1.041913	2.861170	-0.822999
C	0.300444	2.143027	-1.821565
H	1.424004	3.772474	-1.071489
C	0.975969	1.417060	-2.801263
C	-1.092847	2.229642	-1.808389
C	-1.820058	1.574476	-2.799586
C	-1.156387	0.847045	-3.787648
C	0.236461	0.766300	-3.786276
H	2.067260	1.373007	-2.801811
H	-1.595429	2.831877	-1.047750
H	-2.909126	1.663275	-2.819778
H	-1.727352	0.356992	-4.579795
H	0.754305	0.206944	-4.567809

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	2.258847
Ru1	C3	2.208771
Ru1	C4	2.120317
Ru1	O14	2.054583
Ru1	C6	2.178602
Ru1	C5	2.143657
Ru1	C7	2.187233
Ru1	C23	2.128932
C2	H8	1.091369
C2	C3	1.401715
C2	C6	1.424188
C3	C4	1.428837
C3	H9	1.092392
C4	H10	1.091686
C4	C5	1.421294
C5	H11	1.091752
C5	C7	1.415884
C6	C7	1.416324
C6	H12	1.092799
C7	H13	1.091330
O14	C15	1.249426
C15	N16	1.337184
C15	C29	1.491066
N16	H18	1.014699
N16	C17	1.402986
C17	C19	1.399718
C17	C23	1.415791
C19	H25	1.093847
C19	C20	1.388284
C20	H26	1.092476
C20	C21	1.397765
C21	C22	1.387086
C21	H27	1.091478
C22	H28	1.093360
C22	C23	1.416458
H24	O33	1.156860
C29	H32	1.101691
C29	H30	1.097079
C29	H31	1.097674
O33	C34	1.279958
C34	N39	1.312936
C34	C35	1.482210
C35	H37	1.101694
C35	H38	1.096865
C35	H36	1.099670
N39	C40	1.436189
N39	H41	1.018929
C40	C42	1.393976
C40	C43	1.396043
C42	H47	1.092180
C42	C46	1.393058
C43	H48	1.092633
C43	C44	1.393036
C44	C45	1.394949
C44	H49	1.092869
C45	C46	1.395187
C45	H50	1.092543
C46	H51	1.091712

Solvation input


CPCM Dielectric	-0.23290632Eh
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	-1206.51148949	Eh
Nuclear Repulsion	2868.17116732	Eh
Electronic Energy	-4074.68265681	Eh
One Electron Energy	-7331.33028030	Eh
Two Electron Energy	3256.64762348	Eh
Potential Energy	-2346.17855932	Eh
Kinetic Energy	1139.66706983	Eh
Virial Ratio	2.05865258

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-12.54275	12.55173	0.00898
y	35.30804	-33.60387	1.70417
z	-109.87600	110.10583	0.22984
μ [Debye]			4.37094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1206.51148949	Eh
Dispersion correction	-0.06968053	Eh
Final Single Point Energy	-1206.58117002	Eh
CPCM Dielectric	-0.23290632	Eh
Nuclear Repulsion	2868.17116732	Eh

Report data

This HTML file

Title:	/case_studies/ru_c_h_activation/NEB_TS_H Ru-CH_nebtsh_freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/472861
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