B3_MeCN_hess

Title:	B3_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292181
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_MeCN_hess
C	-1.417748	0.929888	-1.988320
N	-1.862447	0.321598	-0.740552
C	-2.994680	-0.575766	-0.963242
C	-0.885794	-0.070349	0.174843
N	0.101845	1.087361	0.339017
C	-0.245094	2.281872	0.816155
C	0.734576	3.237277	0.989764
C	2.049290	2.938711	0.658983
C	2.376929	1.689109	0.146062
C	1.360922	0.777863	-0.003250
C	1.363941	-0.578037	-0.516606
C	2.371163	-1.332260	-1.065839
C	2.058427	-2.623909	-1.472756
C	0.770755	-3.116812	-1.310604
C	-0.200185	-2.313990	-0.748797
N	0.125316	-1.075520	-0.381007
N	-1.380735	-0.570834	1.380239
C	-2.431248	0.194544	2.049869
C	-0.419281	-1.091143	2.344889
H	-0.918020	0.217482	-2.653744
H	-2.298691	1.303984	-2.504874
H	-0.762149	1.782090	-1.827237
H	-3.858415	0.026306	-1.240906
H	-2.798894	-1.279750	-1.777760
H	-3.247072	-1.142739	-0.072777
H	-1.289884	2.458814	1.024206
H	0.458507	4.207671	1.374256
H	2.822398	3.682291	0.793134
H	3.390318	1.435547	-0.130822
H	3.367187	-0.926566	-1.172215
H	2.824551	-3.246536	-1.912985
H	0.511916	-4.121394	-1.609696
H	-1.211375	-2.649119	-0.568917
H	-2.011156	0.927479	2.745332
H	-3.069091	0.716811	1.343767
H	-3.047957	-0.496998	2.621516
H	0.204114	-0.305714	2.785930
H	0.223978	-1.857388	1.920110
H	-0.980868	-1.560085	3.149473

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	1.457635
C1	H20	1.095463
C1	H21	1.087583
C1	H22	1.087201
N2	C3	1.461781
N2	C4	1.394784
C3	H24	1.094242
C3	H23	1.088865
C3	H25	1.085398
C4	N5	1.530580
C4	N16	1.530255
C4	N17	1.395862
N5	C10	1.340974
N5	C6	1.332248
C6	C7	1.379381
C6	H26	1.079898
C7	C8	1.388175
C7	H27	1.079682
C8	C9	1.389943
C8	H28	1.081020
C9	C10	1.372929
C9	H29	1.080701
C10	C11	1.449830
C11	C12	1.372955
C11	N16	1.341666
C12	C13	1.389871
C12	H30	1.080725
C13	C14	1.388289
C13	H31	1.080931
C14	C15	1.379447
C14	H32	1.079647
C15	N16	1.332302
C15	H33	1.080358
N17	C18	1.462117
N17	C19	1.457966
C18	H34	1.094230
C18	H36	1.088733
C18	H35	1.085443
C19	H37	1.095462
C19	H39	1.087493
C19	H38	1.086900

Solvation input


CPCM Dielectric	-0.24836510Eh
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	-800.58960271	Eh
Nuclear Repulsion	1571.08723836	Eh
Electronic Energy	-2371.67684107	Eh
One Electron Energy	-4163.71008109	Eh
Two Electron Energy	1792.03324001	Eh
Potential Energy	-1594.92304737	Eh
Kinetic Energy	794.33344466	Eh
Virial Ratio	2.00787598
Dispersion correction	-0.031821099	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.97885	12.56767	1.58882
y	-0.77854	0.90643	0.12789
z	2.14776	-2.47194	-0.32417
μ [Debye]			4.13446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.58960271	Eh
Final Single Point Energy	-800.54848681
CPCM Dielectric	-0.2483651	Eh
Nuclear Repulsion	1571.08723836	Eh
Zero point vibrational energy	0.34662061	Eh
Dispersion correction	-0.031821099	Eh


Total enthalpy	-800.18406891	Eh
Final Gibbs free energy	-800.24412225	Eh

Report data

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