/case_studies/ru_c_h_activation/I_EIP_TS_H Ru-CH_ieip

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/I_EIP_TS_H Ru-CH_ieip_freq
Ru	0.505326	-0.687818	1.808102
C	1.877604	-0.480229	3.467674
C	0.586568	-0.522382	4.061184
C	-0.269581	-1.548196	3.705950
C	0.137735	-2.560927	2.772617
C	2.336927	-1.512005	2.617506
C	1.460064	-2.551896	2.265040
H	2.529658	0.384072	3.652171
H	0.264953	0.278235	4.723977
H	-1.311299	-1.550528	4.049216
H	-0.574021	-3.331802	2.451780
H	3.338306	-1.439671	2.190384
H	1.759849	-3.296197	1.530837
O	-1.408136	-0.197893	1.179046
C	-2.054039	-0.597418	0.184534
N	-1.493005	-1.226418	-0.854383
C	-0.140751	-1.477175	-1.121172
H	-2.123267	-1.536188	-1.576440
C	0.157155	-2.236232	-2.255914
C	1.482488	-2.476957	-2.605738
C	2.535134	-1.947764	-1.845097
C	2.234736	-1.209242	-0.718300
C	0.897519	-0.973406	-0.303610
H	0.824492	0.229060	0.063659
H	-0.645910	-2.636589	-2.877842
H	1.691973	-3.076884	-3.499727
H	3.569809	-2.107694	-2.137612
H	3.044900	-0.766931	-0.135359
C	-3.527776	-0.381346	0.148227
H	-3.975818	-0.853304	1.031169
H	-3.996530	-0.780085	-0.764012
H	-3.742344	0.700317	0.213668
O	0.923133	1.331305	0.896793
C	0.369084	2.468959	0.886137
C	0.442370	3.290251	2.122905
H	1.499217	3.368616	2.427945
H	-0.086760	2.738341	2.912168
H	-0.006810	4.297908	2.023113
N	-0.225814	2.968207	-0.178961
C	-0.489885	2.321523	-1.430454
H	-0.593676	3.902146	-0.084424
C	0.525895	1.704847	-2.159255
C	-1.799549	2.390614	-1.929232
C	-2.087730	1.812908	-3.170894
C	-1.085314	1.166316	-3.891867
C	0.220799	1.109962	-3.388522
H	1.548399	1.699950	-1.778522
H	-2.572690	2.918862	-1.373033
H	-3.093317	1.911428	-3.594599
H	-1.305114	0.725833	-4.866728
H	1.008718	0.638044	-3.971818

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	2.260608
Ru1	C7	2.143619
Ru1	C6	2.165452
Ru1	C23	2.166726
Ru1	O33	2.254308
Ru1	C2	2.163428
Ru1	O14	2.072939
Ru1	C4	2.223186
Ru1	C5	2.138679
C2	C3	1.421550
C2	H8	1.098285
C2	C6	1.413621
C3	H9	1.087988
C3	C4	1.382562
C4	C5	1.436190
C4	H10	1.096820
C5	H11	1.097170
C5	C7	1.416429
C6	H12	1.091066
C6	C7	1.405167
C7	H13	1.087616
O14	C15	1.251345
C15	N16	1.337815
C15	C29	1.489935
N16	C17	1.400945
N16	H18	1.007251
C17	C19	1.397339
C17	C23	1.414283
C19	C20	1.391701
C19	H25	1.091785
C20	H26	1.096819
C20	C21	1.402385
C21	C22	1.380335
C21	H27	1.087058
C22	H28	1.091707
C22	C23	1.419766
C23	H24	1.259422
C29	H31	1.100410
C29	H30	1.096847
C29	H32	1.104679
O33	C34	1.265441
C34	C35	1.486434
C34	N39	1.318175
C35	H36	1.102777
C35	H38	1.107743
C35	H37	1.098872
N39	H41	1.008217
N39	C40	1.433237
C40	C43	1.403130
C40	C42	1.394005
C42	C46	1.399310
C42	H47	1.091099
C43	H48	1.089105
C43	C44	1.399470
C44	H49	1.095645
C44	C45	1.393815
C45	H50	1.092104
C45	C46	1.400879
C46	H51	1.088006

Total SCF energy

	Value	Units
Total Energy	-1205.08354957	Eh
Nuclear Repulsion	2878.21557616	Eh
Electronic Energy	-4083.29912573	Eh
One Electron Energy	-7349.05389225	Eh
Two Electron Energy	3265.75476651	Eh
Potential Energy	-2338.22309739	Eh
Kinetic Energy	1133.13954781	Eh
Virial Ratio	2.06349086

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-29.83575	28.93708	-0.89868
y	40.00045	-39.82278	0.17767
z	-101.03145	101.24254	0.21109
μ [Debye]			2.38949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1205.08354957	Eh
Dispersion correction	-0.07294783	Eh
Final Single Point Energy	-1205.15649741	Eh
Nuclear Repulsion	2878.21557616	Eh
Zero point vibrational energy	0.41755928	Eh


Total enthalpy	-1204.70959174	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04356598	Eh
Rotational entropy	0.01881449	Eh
Translational entropy	0.02375785	Eh
Final entropy	0.08613832	Eh
Final Gibbs free energy	-1204.79573006	Eh

JOB |

Atomic coordinates [Å]

51
/case_studies/ru_c_h_activation/I_EIP_TS_H Ru-CH_ieip_freq
Ru	0.505326	-0.687818	1.808102
C	1.877604	-0.480229	3.467674
C	0.586568	-0.522382	4.061184
C	-0.269581	-1.548196	3.705950
C	0.137735	-2.560927	2.772617
C	2.336927	-1.512005	2.617506
C	1.460064	-2.551896	2.265040
H	2.529658	0.384072	3.652171
H	0.264953	0.278235	4.723977
H	-1.311299	-1.550528	4.049216
H	-0.574021	-3.331802	2.451780
H	3.338306	-1.439671	2.190384
H	1.759849	-3.296197	1.530837
O	-1.408136	-0.197893	1.179046
C	-2.054039	-0.597418	0.184534
N	-1.493005	-1.226418	-0.854383
C	-0.140751	-1.477175	-1.121172
H	-2.123267	-1.536188	-1.576440
C	0.157155	-2.236232	-2.255914
C	1.482488	-2.476957	-2.605738
C	2.535134	-1.947764	-1.845097
C	2.234736	-1.209242	-0.718300
C	0.897519	-0.973406	-0.303610
H	0.824492	0.229060	0.063659
H	-0.645910	-2.636589	-2.877842
H	1.691973	-3.076884	-3.499727
H	3.569809	-2.107694	-2.137612
H	3.044900	-0.766931	-0.135359
C	-3.527776	-0.381346	0.148227
H	-3.975818	-0.853304	1.031169
H	-3.996530	-0.780085	-0.764012
H	-3.742344	0.700317	0.213668
O	0.923133	1.331305	0.896793
C	0.369084	2.468959	0.886137
C	0.442370	3.290251	2.122905
H	1.499217	3.368616	2.427945
H	-0.086760	2.738341	2.912168
H	-0.006810	4.297908	2.023113
N	-0.225814	2.968207	-0.178961
C	-0.489885	2.321523	-1.430454
H	-0.593676	3.902146	-0.084424
C	0.525895	1.704847	-2.159255
C	-1.799549	2.390614	-1.929232
C	-2.087730	1.812908	-3.170894
C	-1.085314	1.166316	-3.891867
C	0.220799	1.109962	-3.388522
H	1.548399	1.699950	-1.778522
H	-2.572690	2.918862	-1.373033
H	-3.093317	1.911428	-3.594599
H	-1.305114	0.725833	-4.866728
H	1.008718	0.638044	-3.971818

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	2.260608
Ru1	C7	2.143619
Ru1	C6	2.165452
Ru1	C23	2.166726
Ru1	O33	2.254308
Ru1	C2	2.163428
Ru1	O14	2.072939
Ru1	C4	2.223186
Ru1	C5	2.138679
C2	C3	1.421550
C2	H8	1.098285
C2	C6	1.413621
C3	H9	1.087988
C3	C4	1.382562
C4	C5	1.436190
C4	H10	1.096820
C5	H11	1.097170
C5	C7	1.416429
C6	H12	1.091066
C6	C7	1.405167
C7	H13	1.087616
O14	C15	1.251345
C15	N16	1.337815
C15	C29	1.489935
N16	C17	1.400945
N16	H18	1.007251
C17	C19	1.397339
C17	C23	1.414283
C19	C20	1.391701
C19	H25	1.091785
C20	H26	1.096819
C20	C21	1.402385
C21	C22	1.380335
C21	H27	1.087058
C22	H28	1.091707
C22	C23	1.419766
C23	H24	1.259422
C29	H31	1.100410
C29	H30	1.096847
C29	H32	1.104679
O33	C34	1.265441
C34	C35	1.486434
C34	N39	1.318175
C35	H36	1.102777
C35	H38	1.107743
C35	H37	1.098872
N39	H41	1.008217
N39	C40	1.433237
C40	C43	1.403130
C40	C42	1.394005
C42	C46	1.399310
C42	H47	1.091099
C43	H48	1.089105
C43	C44	1.399470
C44	H49	1.095645
C44	C45	1.393815
C45	H50	1.092104
C45	C46	1.400879
C46	H51	1.088006

Solvation input


CPCM Dielectric	-0.23210061Eh
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	-1206.51972667	Eh
Nuclear Repulsion	2878.21557616	Eh
Electronic Energy	-4084.73530283	Eh
One Electron Energy	-7350.95285222	Eh
Two Electron Energy	3266.21754939	Eh
Potential Energy	-2346.26968145	Eh
Kinetic Energy	1139.74995478	Eh
Virial Ratio	2.05858282

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-29.83575	28.64611	-1.18964
y	40.00045	-39.65225	0.34820
z	-101.03145	101.88550	0.85405
μ [Debye]			3.82614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1206.51972667	Eh
Dispersion correction	-0.06956744	Eh
Final Single Point Energy	-1206.58929412	Eh
CPCM Dielectric	-0.23210061	Eh
Nuclear Repulsion	2878.21557616	Eh

Report data

This HTML file

Title:	/case_studies/ru_c_h_activation/I_EIP_TS_H Ru-CH_ieip_freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/472867
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