B3-TS_sp

Title:	B3-TS_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292224
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-TS_sp
C	-1.609779	0.542757	-2.151094
N	-1.952892	-0.097108	-0.891884
C	-3.372547	-0.305953	-0.653794
C	-1.008263	-0.296913	0.041022
N	0.045852	1.236490	0.183064
C	-0.306951	2.458569	0.540072
C	0.669562	3.390861	0.859565
C	2.003467	3.016945	0.805758
C	2.349480	1.726793	0.421606
C	1.318828	0.864015	0.114079
C	1.393856	-0.514720	-0.346374
C	2.501745	-1.241474	-0.716095
C	2.320916	-2.520841	-1.222666
C	1.040414	-3.041561	-1.360458
C	-0.037129	-2.282601	-0.970627
N	0.166773	-1.058957	-0.463468
N	-1.349722	-0.639383	1.305249
C	-2.213909	0.265175	2.061837
C	-0.430601	-1.363935	2.174848
H	-2.184518	0.080077	-2.950700
H	-1.844401	1.608184	-2.123596
H	-0.556664	0.428479	-2.397353
H	-3.896894	0.623990	-0.431204
H	-3.800915	-0.731652	-1.559458
H	-3.530582	-1.014401	0.154086
H	-1.362344	2.694975	0.553474
H	0.379364	4.392454	1.141693
H	2.777654	3.728226	1.057780
H	3.382872	1.414349	0.369551
H	3.488566	-0.809847	-0.631217
H	3.179368	-3.105277	-1.523531
H	0.871955	-4.028230	-1.765071
H	-1.060476	-2.625024	-1.036969
H	-1.609777	0.884737	2.729073
H	-2.790444	0.920168	1.418112
H	-2.907315	-0.320334	2.662215
H	0.386813	-0.730956	2.533240
H	-0.025268	-2.255517	1.705345
H	-0.998848	-1.693821	3.040955

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	1.453535
C1	H21	1.091301
C1	H20	1.088011
C1	H22	1.087545
N2	C3	1.454553
N2	C4	1.342594
C3	H23	1.090541
C3	H24	1.088552
C3	H25	1.086068
C4	N16	1.488600
C4	N17	1.353569
N5	C10	1.328143
N5	C6	1.321137
C6	C7	1.387379
C6	H26	1.081629
C7	C8	1.386366
C7	H27	1.080278
C8	C9	1.389888
C8	H28	1.081111
C9	C10	1.378841
C9	H29	1.080847
C10	C11	1.455526
C11	C12	1.375603
C11	N16	1.347456
C12	C13	1.387838
C12	H30	1.080427
C13	C14	1.389180
C13	H31	1.081215
C14	C15	1.374441
C14	H32	1.079632
C15	N16	1.340183
C15	H33	1.081154
N17	C18	1.462009
N17	C19	1.458068
C18	H34	1.092720
C18	H36	1.088157
C18	H35	1.084339
C19	H37	1.094200
C19	H39	1.087139
C19	H38	1.086115

Solvation input


CPCM Dielectric	-0.22753326Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-797.39387007	Eh
Nuclear Repulsion	1554.52890325	Eh
Electronic Energy	-2351.92277331	Eh
One Electron Energy	-4130.09453705	Eh
Two Electron Energy	1778.17176374	Eh
Potential Energy	-1593.85617426	Eh
Kinetic Energy	796.46230420	Eh
Virial Ratio	2.00116963
DLPNO-CCSD(T) CCSD Energy	-800.73026137	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.89197322
T1 diagnostic	0.011982560

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37067	12.10093	0.73026
y	-0.50915	-0.00262	-0.51177
z	2.76499	-3.04805	-0.28306
μ [Debye]			2.37806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.39387007	Eh
Final Single Point Energy	-800.89197322
CPCM Dielectric	-0.22753326	Eh
Nuclear Repulsion	1554.52890325	Eh
DLPNO-CCSD(T) CCSD Energy	-800.73026137	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.89197322

Report data

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