B3-rot-TS_MeCN_sp

Title:	B3-rot-TS_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292186
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20N4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
B3-rot-TS_MeCN_sp
C	-1.068613	1.607733	-1.641388
N	-1.734117	0.910287	-0.540707
C	-3.134182	0.628637	-0.864217
C	-0.922424	0.065410	0.211887
N	0.236615	0.896478	0.731264
C	0.029605	1.878304	1.604846
C	1.113112	2.609956	2.043726
C	2.381327	2.304074	1.567375
C	2.560876	1.268260	0.657009
C	1.446517	0.574834	0.254071
C	1.295989	-0.534568	-0.670295
C	2.237482	-1.216627	-1.401416
C	1.790396	-2.251935	-2.214398
C	0.439624	-2.564372	-2.264452
C	-0.455136	-1.840806	-1.499227
N	-0.001068	-0.855082	-0.733078
N	-1.431084	-0.667741	1.274765
C	-2.796107	-1.194776	1.340997
C	-0.470649	-1.509165	1.987588
H	-0.947965	0.977318	-2.527097
H	-1.680098	2.462380	-1.918311
H	-0.096313	2.010535	-1.366379
H	-3.473631	1.438640	-1.503382
H	-3.281930	-0.302310	-1.413970
H	-3.766735	0.642428	0.013111
H	-0.988021	2.051423	1.925624
H	0.956900	3.409620	2.752081
H	3.236373	2.872309	1.906045
H	3.538119	1.010473	0.274516
H	3.283522	-0.951421	-1.342240
H	2.498998	-2.813584	-2.806866
H	0.071533	-3.364974	-2.888503
H	-1.516446	-2.043890	-1.493879
H	-3.511395	-0.423304	1.608137
H	-3.123442	-1.704582	0.436261
H	-2.814107	-1.930127	2.139232
H	0.472029	-1.002919	2.183176
H	-0.259132	-2.447032	1.465679
H	-0.887292	-1.750976	2.961427

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	1.463156
C1	H20	1.093828
C1	H22	1.087771
C1	H21	1.086748
N2	C3	1.464298
N2	C4	1.392501
C3	H24	1.091201
C3	H23	1.086215
C3	H25	1.081674
C4	N16	1.609087
C4	N5	1.517827
C4	N17	1.387788
N5	C10	1.339788
N5	C6	1.330406
C6	C7	1.379100
C6	H26	1.080940
C7	C8	1.388828
C7	H27	1.079644
C8	C9	1.390653
C8	H28	1.081061
C9	C10	1.372951
C9	H29	1.080629
C10	C11	1.451855
C11	C12	1.373372
C11	N16	1.337545
C12	C13	1.390212
C12	H30	1.080757
C13	C14	1.387338
C13	H31	1.081011
C14	C15	1.381923
C14	H32	1.079766
C15	N16	1.328463
C15	H33	1.080579
N17	C18	1.464732
N17	C19	1.462377
C18	H35	1.088852
C18	H36	1.085470
C18	H34	1.085435
C19	H38	1.093948
C19	H37	1.087741
C19	H39	1.086474

Solvation input


CPCM Dielectric	-0.25081076Eh
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	-797.40911452	Eh
Nuclear Repulsion	1565.86207611	Eh
Electronic Energy	-2363.27119062	Eh
One Electron Energy	-4152.44039766	Eh
Two Electron Energy	1789.16920703	Eh
Potential Energy	-1593.86521747	Eh
Kinetic Energy	796.45610295	Eh
Virial Ratio	2.00119657
DLPNO-CCSD(T) CCSD Energy	-800.74527102	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.90541316
T1 diagnostic	0.011381572

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-11.54539	12.85291	1.30751
y	-1.74343	1.51570	-0.22773
z	0.38368	-0.75925	-0.37558
μ [Debye]			3.50594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.40911452	Eh
Final Single Point Energy	-800.90541316
CPCM Dielectric	-0.25081076	Eh
Nuclear Repulsion	1565.86207611	Eh
DLPNO-CCSD(T) CCSD Energy	-800.74527102	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.90541316

Report data

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