B3-TS_optts_hess

Title:	B3-TS_optts_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292223
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20N4
Calculation type:	Geometry optimization TS
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
B3-TS_optts_hess
C	-1.338684	0.553045	-2.219732
N	-1.681797	-0.086820	-0.960522
C	-3.101453	-0.295665	-0.722432
C	-0.737168	-0.286625	-0.027616
N	0.316947	1.246778	0.114426
C	-0.035856	2.468858	0.471434
C	0.940657	3.401150	0.790926
C	2.274562	3.027233	0.737120
C	2.620575	1.737081	0.352968
C	1.589923	0.874304	0.045441
C	1.664951	-0.504431	-0.415012
C	2.772839	-1.231186	-0.784733
C	2.592011	-2.510553	-1.291304
C	1.311509	-3.031273	-1.429096
C	0.233966	-2.272312	-1.039265
N	0.437868	-1.048669	-0.532106
N	-1.078627	-0.629095	1.236611
C	-1.942814	0.275463	1.993198
C	-0.159506	-1.353647	2.106210
H	-1.913423	0.090365	-3.019338
H	-1.573306	1.618472	-2.192234
H	-0.285569	0.438767	-2.465991
H	-3.625799	0.634278	-0.499842
H	-3.529820	-0.721364	-1.628096
H	-3.259487	-1.004112	0.085448
H	-1.091249	2.705263	0.484836
H	0.650459	4.402743	1.073055
H	3.048749	3.738514	0.989142
H	3.653967	1.424637	0.300912
H	3.759661	-0.799558	-0.699855
H	3.450463	-3.094989	-1.592169
H	1.143050	-4.017942	-1.833709
H	-0.789381	-2.614736	-1.105607
H	-1.338682	0.895025	2.660435
H	-2.519349	0.930456	1.349474
H	-2.636220	-0.310046	2.593577
H	0.657908	-0.720668	2.464602
H	0.245827	-2.245229	1.636707
H	-0.727753	-1.683533	2.972317

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	1.454554
N2	C4	1.342594
C3	H23	1.090541
C3	H24	1.088552
C3	H25	1.086067
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	1.378840
C9	H29	1.080847
C10	C11	1.455526
C11	C12	1.375603
C11	N16	1.347456
C12	C13	1.387837
C12	H30	1.080428
C13	C14	1.389180
C13	H31	1.081215
C14	C15	1.374441
C14	H32	1.079632
C15	N16	1.340182
C15	H33	1.081154
N17	C18	1.462008
N17	C19	1.458068
C18	H34	1.092720
C18	H36	1.088158
C18	H35	1.084338
C19	H37	1.094200
C19	H39	1.087139
C19	H38	1.086115

Solvation input


CPCM Dielectric	-0.22506417Eh
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	-800.55898348	Eh
Nuclear Repulsion	1551.88894790	Eh
Electronic Energy	-2352.44793137	Eh
One Electron Energy	-4126.03940255	Eh
Two Electron Energy	1773.59147118	Eh
Potential Energy	-1594.87073649	Eh
Kinetic Energy	794.31175301	Eh
Virial Ratio	2.00786496
Dispersion correction	-0.031230015	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37067	11.97022	0.59955
y	-0.50915	0.05714	-0.45201
z	2.76499	-2.97631	-0.21131
μ [Debye]			1.98265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.55898348	Eh
Final Single Point Energy	-800.51912983
CPCM Dielectric	-0.22506417	Eh
Nuclear Repulsion	1551.8889479	Eh
Zero point vibrational energy	0.34589352	Eh
Dispersion correction	-0.031230015	Eh


Total enthalpy	-800.15590653	Eh
Final Gibbs free energy	-800.21538229	Eh

Report data

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