/case_studies/ru_c_h_activation/IDPP_TS_H Ru-CH_idpptsh_SP

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/IDPP_TS_H Ru-CH_idpptsh_SP_freq
Ru	0.464941	-0.613987	1.879889
C	0.889587	-0.266411	4.070633
C	-0.262078	-1.049672	3.936961
C	-0.252375	-2.207684	3.096495
C	0.949989	-2.617999	2.465788
C	2.065905	-0.634870	3.349589
C	2.124103	-1.832088	2.600591
H	0.864796	0.658472	4.650352
H	-1.201305	-0.716971	4.384815
H	-1.171820	-2.772626	2.930949
H	0.946458	-3.488194	1.806471
H	2.934963	0.027654	3.361778
H	3.037709	-2.104724	2.071114
O	-1.350349	0.236067	1.389574
C	-2.172872	-0.042386	0.487200
N	-1.879121	-0.828459	-0.550490
C	-0.644213	-1.394991	-0.909358
H	-2.637771	-1.002219	-1.202215
C	-0.644840	-2.177948	-2.067766
C	0.537496	-2.736825	-2.535642
C	1.738046	-2.506310	-1.860786
C	1.726233	-1.746573	-0.699063
C	0.544309	-1.174208	-0.170997
H	0.898866	0.261050	-0.010357
H	-1.577396	-2.347077	-2.612745
H	0.522174	-3.347903	-3.441295
H	2.673304	-2.923102	-2.239229
H	2.673833	-1.560199	-0.186942
C	-3.555661	0.506555	0.581853
H	-4.106801	-0.048389	1.357651
H	-4.110885	0.439317	-0.360693
H	-3.506701	1.552681	0.912736
O	1.219806	1.163859	0.651162
C	0.797410	2.377048	0.560018
C	0.964829	3.258600	1.739514
H	2.012134	3.211029	2.073731
H	0.335097	2.875852	2.557751
H	0.697535	4.301826	1.531054
N	0.252991	2.828174	-0.544050
C	0.022717	2.096491	-1.752583
H	-0.043849	3.802572	-0.535486
C	1.073406	1.427774	-2.383225
C	-1.259548	2.115444	-2.303539
C	-1.493463	1.437933	-3.497845
C	-0.455868	0.750213	-4.127134
C	0.823390	0.747151	-3.571219
H	2.082892	1.460516	-1.968793
H	-2.063043	2.673152	-1.815350
H	-2.486893	1.467130	-3.951873
H	-0.639864	0.233322	-5.071490
H	1.641794	0.231931	-4.077505

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	2.258427
Ru1	C23	2.127506
Ru1	C6	2.173371
Ru1	C5	2.143505
Ru1	C7	2.180826
Ru1	O14	2.063560
Ru1	C3	2.224842
Ru1	C4	2.129447
C2	H8	1.091832
C2	C6	1.428072
C2	C3	1.399178
C3	C4	1.430898
C3	H9	1.092433
C4	H10	1.091762
C4	C5	1.418390
C5	H11	1.091765
C5	C7	1.419286
C6	C7	1.413406
C6	H12	1.092862
C7	H13	1.090574
O14	C15	1.252341
C15	N16	1.334541
C15	C29	1.490772
N16	H18	1.015129
N16	C17	1.405255
C17	C19	1.398189
C17	C23	1.416512
C19	H25	1.093283
C19	C20	1.388946
C20	C21	1.396384
C20	H26	1.092638
C21	H27	1.091624
C21	C22	1.388143
C22	C23	1.415415
C22	H28	1.093137
H24	O33	1.164334
C29	H32	1.098299
C29	H31	1.095987
C29	H30	1.101626
O33	C34	1.287848
C34	C35	1.482017
C34	N39	1.311058
C35	H36	1.100369
C35	H38	1.096915
C35	H37	1.101168
N39	H41	1.018646
N39	C40	1.431411
C40	C43	1.395749
C40	C42	1.396008
C42	H47	1.091736
C42	C46	1.391792
C43	H48	1.093147
C43	C44	1.392876
C44	H49	1.092656
C44	C45	1.394836
C45	H50	1.092172
C45	C46	1.394830
C46	H51	1.091587

Total SCF energy

	Value	Units
Total Energy	-1205.07725105	Eh
Nuclear Repulsion	2886.56595014	Eh
Electronic Energy	-4091.64320118	Eh
One Electron Energy	-7365.70268021	Eh
Two Electron Energy	3274.05947902	Eh
Potential Energy	-2338.14277371	Eh
Kinetic Energy	1133.06552266	Eh
Virial Ratio	2.06355478

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-26.51088	25.57478	-0.93610
y	35.46850	-34.17233	1.29617
z	-106.07624	106.07629	0.00005
μ [Debye]			4.06397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1205.07725105	Eh
Dispersion correction	-0.07408804	Eh
Final Single Point Energy	-1205.15133909	Eh
Nuclear Repulsion	2886.56595014	Eh
Zero point vibrational energy	0.41635606	Eh


Total enthalpy	-1204.70317861	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04913852	Eh
Rotational entropy	0.01879744	Eh
Translational entropy	0.02375785	Eh
Final entropy	0.09169381	Eh
Final Gibbs free energy	-1204.79487242	Eh

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/IDPP_TS_H Ru-CH_idpptsh_SP_freq
Ru	0.464941	-0.613987	1.879889
C	0.889587	-0.266411	4.070633
C	-0.262078	-1.049672	3.936961
C	-0.252375	-2.207684	3.096495
C	0.949989	-2.617999	2.465788
C	2.065905	-0.634870	3.349589
C	2.124103	-1.832088	2.600591
H	0.864796	0.658472	4.650352
H	-1.201305	-0.716971	4.384815
H	-1.171820	-2.772626	2.930949
H	0.946458	-3.488194	1.806471
H	2.934963	0.027654	3.361778
H	3.037709	-2.104724	2.071114
O	-1.350349	0.236067	1.389574
C	-2.172872	-0.042386	0.487200
N	-1.879121	-0.828459	-0.550490
C	-0.644213	-1.394991	-0.909358
H	-2.637771	-1.002219	-1.202215
C	-0.644840	-2.177948	-2.067766
C	0.537496	-2.736825	-2.535642
C	1.738046	-2.506310	-1.860786
C	1.726233	-1.746573	-0.699063
C	0.544309	-1.174208	-0.170997
H	0.898866	0.261050	-0.010357
H	-1.577396	-2.347077	-2.612745
H	0.522174	-3.347903	-3.441295
H	2.673304	-2.923102	-2.239229
H	2.673833	-1.560199	-0.186942
C	-3.555661	0.506555	0.581853
H	-4.106801	-0.048389	1.357651
H	-4.110885	0.439317	-0.360693
H	-3.506701	1.552681	0.912736
O	1.219806	1.163859	0.651162
C	0.797410	2.377048	0.560018
C	0.964829	3.258600	1.739514
H	2.012134	3.211029	2.073731
H	0.335097	2.875852	2.557751
H	0.697535	4.301826	1.531054
N	0.252991	2.828174	-0.544050
C	0.022717	2.096491	-1.752583
H	-0.043849	3.802572	-0.535486
C	1.073406	1.427774	-2.383225
C	-1.259548	2.115444	-2.303539
C	-1.493463	1.437933	-3.497845
C	-0.455868	0.750213	-4.127134
C	0.823390	0.747151	-3.571219
H	2.082892	1.460516	-1.968793
H	-2.063043	2.673152	-1.815350
H	-2.486893	1.467130	-3.951873
H	-0.639864	0.233322	-5.071490
H	1.641794	0.231931	-4.077505

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	2.258427
Ru1	C23	2.127506
Ru1	C6	2.173371
Ru1	C5	2.143505
Ru1	C7	2.180826
Ru1	O14	2.063560
Ru1	C3	2.224842
Ru1	C4	2.129447
C2	H8	1.091832
C2	C6	1.428072
C2	C3	1.399178
C3	C4	1.430898
C3	H9	1.092433
C4	H10	1.091762
C4	C5	1.418390
C5	H11	1.091765
C5	C7	1.419286
C6	C7	1.413406
C6	H12	1.092862
C7	H13	1.090574
O14	C15	1.252341
C15	N16	1.334541
C15	C29	1.490772
N16	H18	1.015129
N16	C17	1.405255
C17	C19	1.398189
C17	C23	1.416512
C19	H25	1.093283
C19	C20	1.388946
C20	C21	1.396384
C20	H26	1.092638
C21	H27	1.091624
C21	C22	1.388143
C22	C23	1.415415
C22	H28	1.093137
H24	O33	1.164334
C29	H32	1.098299
C29	H31	1.095987
C29	H30	1.101626
O33	C34	1.287848
C34	C35	1.482017
C34	N39	1.311058
C35	H36	1.100369
C35	H38	1.096915
C35	H37	1.101168
N39	H41	1.018646
N39	C40	1.431411
C40	C43	1.395749
C40	C42	1.396008
C42	H47	1.091736
C42	C46	1.391792
C43	H48	1.093147
C43	C44	1.392876
C44	H49	1.092656
C44	C45	1.394836
C45	H50	1.092172
C45	C46	1.394830
C46	H51	1.091587

Solvation input


CPCM Dielectric	-0.23545482Eh
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	-1206.51504344	Eh
Nuclear Repulsion	2886.56595014	Eh
Electronic Energy	-4093.08099358	Eh
One Electron Energy	-7367.55169818	Eh
Two Electron Energy	3274.47070460	Eh
Potential Energy	-2346.17278868	Eh
Kinetic Energy	1139.65774524	Eh
Virial Ratio	2.05866437

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-26.51088	25.23754	-1.27333
y	35.46850	-33.50552	1.96298
z	-106.07624	106.73532	0.65908
μ [Debye]			6.17874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1206.51504344	Eh
Dispersion correction	-0.07089079	Eh
Final Single Point Energy	-1206.58593423	Eh
CPCM Dielectric	-0.23545482	Eh
Nuclear Repulsion	2886.56595014	Eh

Report data

This HTML file

Title:	/case_studies/ru_c_h_activation/IDPP_TS_H Ru-CH_idpptsh_SP_freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/472857
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