B3_hess

Title:	B3_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292031
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20N4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
B3_hess
C	-1.153689	0.950907	-2.038889
N	-1.598796	0.340885	-0.791657
C	-2.730748	-0.557407	-1.017081
C	-0.623656	-0.051470	0.124987
N	0.365260	1.105371	0.288822
C	0.019452	2.299335	0.768333
C	0.999063	3.255056	0.940891
C	2.313168	2.957254	0.606501
C	2.639461	1.708009	0.091213
C	1.623410	0.796540	-0.056849
C	1.625594	-0.559758	-0.570291
C	2.631316	-1.314298	-1.121916
C	2.318189	-2.606843	-1.526554
C	1.031197	-3.100162	-1.359431
C	0.061767	-2.296621	-0.795843
N	0.387626	-1.057369	-0.430829
N	-1.118259	-0.551526	1.330157
C	-2.175238	0.208315	1.997569
C	-0.156627	-1.067668	2.297440
H	-0.651244	0.240399	-2.704399
H	-2.034567	1.322472	-2.557203
H	-0.501397	1.805579	-1.877253
H	-3.594695	0.043630	-1.295969
H	-2.533547	-1.260340	-1.832216
H	-2.985031	-1.124953	-0.127540
H	-1.025156	2.475566	0.978681
H	0.723916	4.225066	1.327418
H	3.086569	3.700874	0.739903
H	3.652589	1.455532	-0.187944
H	3.627115	-0.908918	-1.232318
H	3.083244	-3.229793	-1.968541
H	0.772153	-4.105546	-1.656165
H	-0.948830	-2.631607	-0.611800
H	-1.761236	0.943027	2.694761
H	-2.814738	0.726739	1.290214
H	-2.789720	-0.486181	2.567895
H	0.460821	-0.279286	2.741642
H	0.492464	-1.829932	1.874314
H	-0.717201	-1.540879	3.100143

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	1.458024
C1	H20	1.095526
C1	H21	1.087500
C1	H22	1.087233
N2	C3	1.462553
N2	C4	1.394660
C3	H24	1.094280
C3	H23	1.088774
C3	H25	1.085381
C4	N16	1.530835
C4	N5	1.530712
C4	N17	1.395393
N5	C10	1.340823
N5	C6	1.332315
C6	C7	1.379426
C6	H26	1.080051
C7	C8	1.388299
C7	H27	1.079828
C8	C9	1.390181
C8	H28	1.081164
C9	C10	1.372974
C9	H29	1.080787
C10	C11	1.450232
C11	C12	1.372989
C11	N16	1.341503
C12	C13	1.390127
C12	H30	1.080804
C13	C14	1.388396
C13	H31	1.081077
C14	C15	1.379530
C14	H32	1.079793
C15	N16	1.332353
C15	H33	1.080460
N17	C18	1.462874
N17	C19	1.458347
C18	H34	1.094201
C18	H36	1.088662
C18	H35	1.085392
C19	H37	1.095492
C19	H39	1.087430
C19	H38	1.086923

Solvation input


CPCM Dielectric	-0.22674017Eh
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	-800.56841514	Eh
Nuclear Repulsion	1570.84120037	Eh
Electronic Energy	-2371.40961551	Eh
One Electron Energy	-4163.30421566	Eh
Two Electron Energy	1791.89460015	Eh
Potential Energy	-1594.89570113	Eh
Kinetic Energy	794.32728599	Eh
Virial Ratio	2.00785713
Dispersion correction	-0.031809876	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99021	12.53410	1.54389
y	-0.77704	0.90115	0.12411
z	2.14838	-2.46384	-0.31546
μ [Debye]			4.01774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.56841514	Eh
Final Single Point Energy	-800.52736027
CPCM Dielectric	-0.22674017	Eh
Nuclear Repulsion	1570.84120037	Eh
Zero point vibrational energy	0.32929025	Eh
Dispersion correction	-0.031809876	Eh


Total enthalpy	-800.17950598	Eh
Final Gibbs free energy	-800.24087023	Eh

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