DIBipy-flip-TS_MeCN_optts

Title:	DIBipy-flip-TS_MeCN_optts
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292191
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
DIBipy-flip-TS_MeCN_optts
C	-1.374322	-1.448999	-1.668794
N	-1.793546	-0.137341	-1.163716
C	-2.501411	0.637138	-2.189494
C	-1.325427	0.361905	-0.041386
N	-0.690679	-0.612275	0.823757
C	-1.566837	-1.353447	1.543040
C	-1.124680	-2.312231	2.410961
C	0.244175	-2.513930	2.532121
C	1.120334	-1.742896	1.791600
C	0.657236	-0.765679	0.928000
C	1.546488	0.094078	0.134765
N	0.961582	0.749434	-0.858916
C	1.683226	1.545900	-1.625394
C	3.047551	1.724473	-1.429909
C	3.659714	1.050194	-0.387409
C	2.901296	0.215759	0.420010
N	-1.528547	1.533244	0.526433
C	-2.172637	2.676026	-0.131029
C	-0.830413	1.931924	1.755606
H	-2.247631	-1.949598	-2.078280
H	-0.946826	-2.097314	-0.915202
H	-0.640747	-1.299640	-2.460688
H	-1.971660	1.550373	-2.440642
H	-3.522260	0.850152	-1.886478
H	-2.541362	0.027530	-3.085627
H	-2.616934	-1.144980	1.390813
H	-1.843168	-2.889711	2.972721
H	0.628965	-3.272857	3.199078
H	2.182311	-1.913344	1.877116
H	1.161155	2.058988	-2.423020
H	3.607875	2.382825	-2.078408
H	4.716578	1.172472	-0.194935
H	3.366296	-0.299114	1.248311
H	-2.379686	3.414091	0.636111
H	-3.118707	2.405646	-0.579549
H	-1.508300	3.124395	-0.867178
H	0.057791	2.509385	1.498583
H	-1.502204	2.557210	2.335450
H	-0.546064	1.098840	2.386474

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	1.466731
C1	H22	1.089741
C1	H20	1.086714
C1	H21	1.082112
N2	C3	1.467348
N2	C4	1.314537
C3	H24	1.085968
C3	H23	1.085223
C3	H25	1.084561
C4	N5	1.449277
C4	N17	1.317464
N5	C10	1.360615
N5	C6	1.354384
C6	C7	1.366769
C6	H26	1.081358
C7	C8	1.388930
C7	H27	1.079482
C8	C9	1.382215
C8	H28	1.081141
C9	C10	1.383914
C9	H29	1.078963
C10	C11	1.469412
C11	C16	1.389847
C11	N12	1.326276
N12	C13	1.320082
C13	C14	1.389779
C13	H30	1.082601
C14	C15	1.384269
C14	H31	1.080713
C15	C16	1.386869
C15	H32	1.081184
C16	H33	1.080464
N17	C19	1.468742
N17	C18	1.467331
C18	H36	1.088253
C18	H34	1.084487
C18	H35	1.081353
C19	H37	1.090151
C19	H38	1.085590
C19	H39	1.082995

Solvation input


CPCM Dielectric	-0.24892743Eh
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	-800.51067623	Eh
Nuclear Repulsion	1535.88404829	Eh
Electronic Energy	-2336.39472451	Eh
One Electron Energy	-4094.03408401	Eh
Two Electron Energy	1757.63935950	Eh
Potential Energy	-1595.13518974	Eh
Kinetic Energy	794.62451351	Eh
Virial Ratio	2.00740748
Dispersion correction	-0.030847738	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72739	7.19408	-1.53331
y	5.50776	-6.07972	-0.57197
z	-4.13824	4.99822	0.85998
μ [Debye]			4.69907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.51067623	Eh
Final Single Point Energy	-800.53773076
CPCM Dielectric	-0.24892743	Eh
Nuclear Repulsion	1535.88404829	Eh
Zero point vibrational energy	0.3464443	Eh
Dispersion correction	-0.030847738	Eh


Total enthalpy	-800.10505703	Eh
Final Gibbs free energy	-800.16253554	Eh

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