/Reaction/Insertion_of_CO2 TS2

Title:	/Reaction/Insertion_of_CO2 TS2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328076
Program:	Orca 5.0 - STABLE
Author:	Bandeira, Nuno
Formula:	C18H20BrN4O8Re
Calculation type:	Single point
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

52
/Reaction/Insertion_of_CO2 TS2
Re	0.147442	1.246757	-0.679028
Br	-1.383752	-2.090984	-0.757379
O	1.810421	-1.277367	-1.241980
O	1.063501	0.945850	2.190358
O	2.752005	2.739652	-1.263411
C	1.132933	-0.358840	-1.060804
N	-0.915942	3.016064	-0.136244
N	-2.190139	2.850850	0.247646
C	-1.790475	5.010162	0.386637
C	-2.754532	4.047423	0.574033
C	-4.067893	1.374447	0.616254
C	-0.651009	4.310199	-0.059025
N	-1.918619	0.568727	-0.137380
C	1.771759	2.164976	-1.057532
C	-2.442548	-0.664693	-0.175013
C	-2.742113	1.567782	0.244247
C	0.705825	1.064868	1.093025
C	-3.754048	-0.959562	0.178391
C	-4.575432	0.084610	0.584967
H	-1.890484	6.080123	0.551534
H	-3.783052	4.127642	0.916263
H	-4.693184	2.213698	0.917805
H	0.335486	4.688053	-0.323357
H	-4.115287	-1.986658	0.127172
H	-5.612350	-0.106408	0.869994
N	1.218614	-1.519937	-5.458965
C	0.344401	-0.836582	-4.527812
H	-0.650974	-0.713739	-4.978220
H	0.196056	-1.417146	-3.593900
C	0.876286	0.547205	-4.192032
H	0.882862	1.175524	-5.095891
H	1.902004	0.493370	-3.797014
C	0.517092	-2.262748	-6.485649
H	1.201252	-2.999129	-6.934961
H	-0.336274	-2.844242	-6.068098
C	0.006695	-1.356930	-7.598471
H	0.870183	-0.877468	-8.087655
H	-0.608632	-0.540900	-7.170164
C	2.296218	-2.245223	-4.818073
H	2.533118	-1.759356	-3.858859
H	2.001782	-3.290670	-4.569677
C	3.570222	-2.268107	-5.650757
H	3.367280	-2.701192	-6.649916
H	3.903118	-1.230458	-5.815325
O	-0.691968	-2.069628	-8.588059
H	-1.489687	-2.431496	-8.182173
O	0.100746	1.175319	-3.185969
O	4.616313	-2.943215	-4.996887
H	4.361548	-3.870461	-4.910508
C	-1.182332	1.657349	-3.499278
O	-1.756872	1.974554	-2.437829
O	-1.532000	1.699801	-4.671095

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Re1	C6	1.922209
Re1	C17	1.866828
Re1	C14	1.903890
Re1	N13	2.240918
Re1	N7	2.134443
Br2	C15	1.869360
O3	C6	1.155641
O4	C17	1.160275
O5	C14	1.154782
N7	N8	1.340987
N7	C12	1.323230
N8	C10	1.362665
N8	C16	1.396764
C9	C10	1.375278
C9	H20	1.087203
C9	C12	1.409591
C10	H21	1.086927
C11	H22	1.089158
C11	C16	1.390489
C11	C19	1.386454
C12	H23	1.088952
N13	C15	1.340613
N13	C16	1.349775
C15	C18	1.389919
C18	H24	1.089974
C18	C19	1.389342
C19	H25	1.092212
N26	C33	1.448441
N26	C39	1.448452
N26	C27	1.448540
C27	C30	1.520038
C27	H29	1.109618
C27	H28	1.099422
C30	O47	1.417093
C30	H31	1.100813
C30	H32	1.100470
C33	H34	1.101006
C33	C36	1.522952
C33	H35	1.113875
C36	H38	1.108142
C36	O45	1.405472
C36	H37	1.102178
C39	H41	1.114160
C39	H40	1.101036
C39	C42	1.522160
C42	H44	1.102097
C42	H43	1.107730
C42	O48	1.406280
O45	H46	0.965426
O47	C50	1.405989
O48	H49	0.965480
C50	O52	1.223611
C50	O51	1.247954

Solvation input


CPCM Dielectric	-0.05931407Eh
Parameters:
Epsilon	38.3000
Refrac	1.4300
Epsilon function type	CPCM
Radii (Å):
Re	2.4000
Br	2.2200
O	1.8240
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-20803.99379949	Eh
Nuclear Repulsion	6610.69318397	Eh
Electronic Energy	-27414.68698346	Eh
One Electron Energy	-41772.07855361	Eh
Two Electron Energy	14357.39157015	Eh
Potential Energy	-43882.90287082	Eh
Kinetic Energy	23078.90907134	Eh
Virial Ratio	1.90142882

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35980	-3.89334	-4.25314
y	-20.06602	20.08046	0.01443
z	-83.21402	87.77781	4.56379
μ [Debye]			15.85673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-20803.99379949	Eh
Final Single Point Energy	-20804.07017516
CPCM Dielectric	-0.05931407	Eh
Nuclear Repulsion	6610.69318397	Eh

Report data

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