/case_studies/ru_c_h_activation/DHS_TS_H Ru-CH_dhs

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/DHS_TS_H Ru-CH_dhs_freq
Ru	0.530413	-0.681173	1.843198
C	1.746106	-0.421876	3.655585
C	0.420997	-0.650079	4.091265
C	-0.288454	-1.746197	3.551496
C	0.330684	-2.646427	2.640718
C	2.401256	-1.331443	2.777597
C	1.695433	-2.448752	2.285238
H	2.268996	0.485596	3.967932
H	-0.078055	0.060224	4.752437
H	-1.353934	-1.855762	3.767792
H	-0.240326	-3.465580	2.200625
H	3.421099	-1.131249	2.443523
H	2.163368	-3.111074	1.554657
O	-1.363873	-0.007170	1.366141
C	-2.136576	-0.327361	0.432977
N	-1.739827	-1.003718	-0.645596
C	-0.442116	-1.392524	-1.019419
H	-2.465227	-1.224050	-1.320170
C	-0.332722	-2.072204	-2.236808
C	0.914477	-2.451236	-2.716384
C	2.069096	-2.145218	-1.992168
C	1.949522	-1.491542	-0.773431
C	0.700055	-1.100362	-0.235816
H	0.892259	0.353750	0.025058
H	-1.229629	-2.301914	-2.818184
H	0.985707	-2.982566	-3.668558
H	3.052545	-2.424453	-2.377176
H	2.859370	-1.247164	-0.218128
C	-3.574140	0.055337	0.534879
H	-4.027697	-0.480916	1.382732
H	-4.147984	-0.161879	-0.374508
H	-3.644360	1.127863	0.765981
O	1.100707	1.249735	0.731692
C	0.461530	2.370056	0.742269
C	0.493625	3.174940	1.985783
H	1.540318	3.426333	2.217510
H	0.102855	2.569706	2.817278
H	-0.085210	4.103077	1.904816
N	-0.165453	2.808766	-0.322230
C	-0.250564	2.177384	-1.603117
H	-0.637285	3.706667	-0.226313
C	0.904219	1.733330	-2.250207
C	-1.505631	2.068647	-2.204094
C	-1.604208	1.486984	-3.465926
C	-0.459607	1.021791	-4.113685
C	0.790067	1.147794	-3.507684
H	1.886570	1.869513	-1.794218
H	-2.395879	2.454199	-1.700639
H	-2.578020	1.418176	-3.955502
H	-0.539132	0.581014	-5.109760
H	1.689490	0.812120	-4.026989

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	C3	2.250943
Ru1	C2	2.197701
Ru1	C7	2.162639
Ru1	C5	2.130294
Ru1	C6	2.189979
Ru1	C23	2.127627
Ru1	C4	2.173270
Ru1	O14	2.066442
C2	H8	1.092923
C2	C3	1.413438
C2	C6	1.423867
C3	C4	1.412850
C3	H9	1.091207
C4	H10	1.092720
C4	C5	1.422414
C5	C7	1.424072
C5	H11	1.091213
C6	H12	1.091679
C6	C7	1.410313
C7	H13	1.091505
O14	C15	1.253151
C15	C29	1.491118
C15	N16	1.333487
N16	H18	1.014791
N16	C17	1.405335
C17	C19	1.398559
C17	C23	1.415608
C19	H25	1.093255
C19	C20	1.388943
C20	H26	1.092713
C20	C21	1.396883
C21	C22	1.388132
C21	H27	1.092417
C22	H28	1.093575
C22	C23	1.415351
H24	O33	1.159988
C29	H32	1.099387
C29	H30	1.100970
C29	H31	1.097025
O33	C34	1.289875
C34	C35	1.481619
C34	N39	1.311004
C35	H37	1.100179
C35	H36	1.101119
C35	H38	1.096834
N39	C40	1.430580
N39	H41	1.018848
C40	C43	1.395776
C40	C42	1.396221
C42	C46	1.391809
C42	H47	1.091552
C43	C44	1.392935
C43	H48	1.093004
C44	H49	1.092121
C44	C45	1.395030
C45	H50	1.092142
C45	C46	1.394561
C46	H51	1.091474

Total SCF energy

	Value	Units
Total Energy	-1205.07639321	Eh
Nuclear Repulsion	2888.61206349	Eh
Electronic Energy	-4093.68845670	Eh
One Electron Energy	-7369.68058578	Eh
Two Electron Energy	3275.99212908	Eh
Potential Energy	-2338.14158532	Eh
Kinetic Energy	1133.06519210	Eh
Virial Ratio	2.06355433

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-30.19976	29.08282	-1.11694
y	39.16558	-38.03248	1.13310
z	-104.22289	104.27531	0.05243
μ [Debye]			4.04634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1205.07639321	Eh
Dispersion correction	-0.07424656	Eh
Final Single Point Energy	-1205.15063977	Eh
Nuclear Repulsion	2888.61206349	Eh
Zero point vibrational energy	0.41639872	Eh


Total enthalpy	-1204.70351546	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04662697	Eh
Rotational entropy	0.01879496	Eh
Translational entropy	0.02375785	Eh
Final entropy	0.08917977	Eh
Final Gibbs free energy	-1204.79269523	Eh

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/DHS_TS_H Ru-CH_dhs_freq
Ru	0.530413	-0.681173	1.843198
C	1.746106	-0.421876	3.655585
C	0.420997	-0.650079	4.091265
C	-0.288454	-1.746197	3.551496
C	0.330684	-2.646427	2.640718
C	2.401256	-1.331443	2.777597
C	1.695433	-2.448752	2.285238
H	2.268996	0.485596	3.967932
H	-0.078055	0.060224	4.752437
H	-1.353934	-1.855762	3.767792
H	-0.240326	-3.465580	2.200625
H	3.421099	-1.131249	2.443523
H	2.163368	-3.111074	1.554657
O	-1.363873	-0.007170	1.366141
C	-2.136576	-0.327361	0.432977
N	-1.739827	-1.003718	-0.645596
C	-0.442116	-1.392524	-1.019419
H	-2.465227	-1.224050	-1.320170
C	-0.332722	-2.072204	-2.236808
C	0.914477	-2.451236	-2.716384
C	2.069096	-2.145218	-1.992168
C	1.949522	-1.491542	-0.773431
C	0.700055	-1.100362	-0.235816
H	0.892259	0.353750	0.025058
H	-1.229629	-2.301914	-2.818184
H	0.985707	-2.982566	-3.668558
H	3.052545	-2.424453	-2.377176
H	2.859370	-1.247164	-0.218128
C	-3.574140	0.055337	0.534879
H	-4.027697	-0.480916	1.382732
H	-4.147984	-0.161879	-0.374508
H	-3.644360	1.127863	0.765981
O	1.100707	1.249735	0.731692
C	0.461530	2.370056	0.742269
C	0.493625	3.174940	1.985783
H	1.540318	3.426333	2.217510
H	0.102855	2.569706	2.817278
H	-0.085210	4.103077	1.904816
N	-0.165453	2.808766	-0.322230
C	-0.250564	2.177384	-1.603117
H	-0.637285	3.706667	-0.226313
C	0.904219	1.733330	-2.250207
C	-1.505631	2.068647	-2.204094
C	-1.604208	1.486984	-3.465926
C	-0.459607	1.021791	-4.113685
C	0.790067	1.147794	-3.507684
H	1.886570	1.869513	-1.794218
H	-2.395879	2.454199	-1.700639
H	-2.578020	1.418176	-3.955502
H	-0.539132	0.581014	-5.109760
H	1.689490	0.812120	-4.026989

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	C3	2.250943
Ru1	C2	2.197701
Ru1	C7	2.162639
Ru1	C5	2.130294
Ru1	C6	2.189979
Ru1	C23	2.127627
Ru1	C4	2.173270
Ru1	O14	2.066442
C2	H8	1.092923
C2	C3	1.413438
C2	C6	1.423867
C3	C4	1.412850
C3	H9	1.091207
C4	H10	1.092720
C4	C5	1.422414
C5	C7	1.424072
C5	H11	1.091213
C6	H12	1.091679
C6	C7	1.410313
C7	H13	1.091505
O14	C15	1.253151
C15	C29	1.491118
C15	N16	1.333487
N16	H18	1.014791
N16	C17	1.405335
C17	C19	1.398559
C17	C23	1.415608
C19	H25	1.093255
C19	C20	1.388943
C20	H26	1.092713
C20	C21	1.396883
C21	C22	1.388132
C21	H27	1.092417
C22	H28	1.093575
C22	C23	1.415351
H24	O33	1.159988
C29	H32	1.099387
C29	H30	1.100970
C29	H31	1.097025
O33	C34	1.289875
C34	C35	1.481619
C34	N39	1.311004
C35	H37	1.100179
C35	H36	1.101119
C35	H38	1.096834
N39	C40	1.430580
N39	H41	1.018848
C40	C43	1.395776
C40	C42	1.396221
C42	C46	1.391809
C42	H47	1.091552
C43	C44	1.392935
C43	H48	1.093004
C44	H49	1.092121
C44	C45	1.395030
C45	H50	1.092142
C45	C46	1.394561
C46	H51	1.091474

Solvation input


CPCM Dielectric	-0.23627986Eh
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	-1206.51483042	Eh
Nuclear Repulsion	2888.61206349	Eh
Electronic Energy	-4095.12689390	Eh
One Electron Energy	-7371.52322921	Eh
Two Electron Energy	3276.39633530	Eh
Potential Energy	-2346.16841477	Eh
Kinetic Energy	1139.65358436	Eh
Virial Ratio	2.05866804

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-30.19976	28.61603	-1.58373
y	39.16558	-37.46482	1.70076
z	-104.22289	105.00587	0.78299
μ [Debye]			6.23330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1206.51483042	Eh
Dispersion correction	-0.07103167	Eh
Final Single Point Energy	-1206.58586208	Eh
CPCM Dielectric	-0.23627986	Eh
Nuclear Repulsion	2888.61206349	Eh

Report data

This HTML file

Title:	/case_studies/ru_c_h_activation/DHS_TS_H Ru-CH_dhs_freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/472831
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