DIBipy-chelation-TS_MeCN_sp

Title:	DIBipy-chelation-TS_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292188
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20N4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
DIBipy-chelation-TS_MeCN_sp
C	-1.611920	0.538085	-2.152333
N	-1.953655	-0.100772	-0.892599
C	-3.372749	-0.304250	-0.650284
C	-1.008322	-0.298769	0.039504
N	0.044978	1.237114	0.180042
C	-0.308675	2.459168	0.535798
C	0.667351	3.390484	0.859383
C	2.001097	3.015467	0.810871
C	2.347925	1.725413	0.427657
C	1.317727	0.863717	0.115784
C	1.393622	-0.514804	-0.344780
C	2.502121	-1.240782	-0.713275
C	2.322025	-2.519230	-1.222256
C	1.042068	-3.039669	-1.363459
C	-0.036385	-2.281755	-0.974172
N	0.166761	-1.059119	-0.464722
N	-1.348376	-0.638418	1.304815
C	-2.207527	0.270430	2.061411
C	-0.430066	-1.364765	2.173396
H	-2.187880	0.074502	-2.950549
H	-1.846280	1.603563	-2.124097
H	-0.559130	0.423352	-2.399483
H	-3.892600	0.627878	-0.426237
H	-3.804682	-0.729038	-1.554675
H	-3.530309	-1.011897	0.158401
H	-1.364033	2.695906	0.544882
H	0.376589	4.392067	1.140787
H	2.774862	3.725897	1.066430
H	3.381058	1.411624	0.379511
H	3.488615	-0.809056	-0.625838
H	3.181059	-3.103031	-1.522402
H	0.874143	-4.025544	-1.769975
H	-1.059508	-2.624392	-1.042298
H	-1.599150	0.889071	2.725609
H	-2.782611	0.926529	1.417566
H	-2.901433	-0.311900	2.664305
H	0.388218	-0.732830	2.531525
H	-0.026054	-2.256310	1.702782
H	-0.999045	-1.694096	3.039255

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.453221
C1	H21	1.091314
C1	H20	1.088020
C1	H22	1.087480
N2	C3	1.453942
N2	C4	1.342264
C3	H23	1.090552
C3	H24	1.088547
C3	H25	1.086076
C4	N16	1.487681
C4	N17	1.353518
N5	C10	1.327947
N5	C6	1.321003
C6	C7	1.387330
C6	H26	1.081623
C7	C8	1.386315
C7	H27	1.080231
C8	C9	1.389742
C8	H28	1.081080
C9	C10	1.378801
C9	H29	1.080808
C10	C11	1.455404
C11	C12	1.375355
C11	N16	1.347536
C12	C13	1.387777
C12	H30	1.080372
C13	C14	1.388915
C13	H31	1.081134
C14	C15	1.374423
C14	H32	1.079539
C15	N16	1.340017
C15	H33	1.081121
N17	C18	1.461705
N17	C19	1.457843
C18	H34	1.092702
C18	H36	1.088161
C18	H35	1.084308
C19	H37	1.094160
C19	H39	1.087156
C19	H38	1.086074

Solvation input


CPCM Dielectric	-0.24946154Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-797.41506961	Eh
Nuclear Repulsion	1554.82496235	Eh
Electronic Energy	-2352.24003196	Eh
One Electron Energy	-4130.55731954	Eh
Two Electron Energy	1778.31728758	Eh
Potential Energy	-1593.88381002	Eh
Kinetic Energy	796.46874041	Eh
Virial Ratio	2.00118816
DLPNO-CCSD(T) CCSD Energy	-800.75138247	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.9131525
T1 diagnostic	0.011992750

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35783	12.09132	0.73349
y	-0.49817	-0.04192	-0.54009
z	2.77348	-3.07060	-0.29712
μ [Debye]			2.43532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.41506961	Eh
Final Single Point Energy	-800.9131525
CPCM Dielectric	-0.24946154	Eh
Nuclear Repulsion	1554.82496235	Eh
DLPNO-CCSD(T) CCSD Energy	-800.75138247	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.9131525

Report data

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