7_Bipy_gas_hess

Title:	7_Bipy_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292161
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H21N4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

40
7_Bipy_gas_hess
C	-0.835039	2.206284	-0.592138
N	-1.629154	1.017506	-0.384879
C	-0.948124	-0.201192	-0.438620
N	-1.784098	-1.342634	-0.615424
C	-2.755311	-1.178120	-1.692619
C	-1.015841	-2.564283	-0.823179
N	-0.169549	-0.439863	0.922205
C	-0.912774	-0.852086	1.958904
C	-0.431273	-0.841878	3.246492
C	0.856561	-0.382710	3.469648
C	1.622701	0.010155	2.387160
C	1.104746	-0.036307	1.101691
C	1.991461	0.259703	-0.048730
N	2.014827	-0.653435	-1.012649
C	2.853024	-0.477052	-2.020242
C	3.700068	0.620332	-2.117861
C	3.662474	1.574693	-1.117071
C	2.792949	1.392993	-0.051061
C	-2.712418	1.197423	0.557643
H	-0.111146	2.049883	-1.390842
H	-0.293671	2.531646	0.307177
H	-1.484061	3.027437	-0.894772
H	-0.152453	-0.129661	-1.181430
H	-2.282231	-1.041910	-2.672513
H	-3.420161	-0.337148	-1.521368
H	-3.365459	-2.078187	-1.738028
H	-0.314695	-2.748768	-0.011214
H	-1.700517	-3.408993	-0.858682
H	-0.441278	-2.549040	-1.756715
H	-1.901108	-1.207825	1.705045
H	-1.060106	-1.190537	4.052216
H	1.269689	-0.356851	4.468645
H	2.651429	0.312528	2.521496
H	2.852511	-1.244234	-2.784846
H	4.366989	0.719853	-2.962400
H	4.297936	2.448544	-1.161080
H	2.730828	2.121624	0.746401
H	-3.331132	0.305211	0.620046
H	-2.367241	1.454154	1.568193
H	-3.349356	2.012541	0.215603

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.444565
C1	H21	1.098957
C1	H22	1.089545
C1	H20	1.089225
N2	C19	1.447128
N2	C3	1.397109
C3	N7	1.585871
C3	N4	1.425834
C3	H23	1.090860
N4	C5	1.459681
N4	C6	1.458015
C5	H24	1.096608
C5	H26	1.088330
C5	H25	1.085627
C6	H29	1.096287
C6	H27	1.088544
C6	H28	1.087923
N7	C12	1.348666
N7	C8	1.340543
C8	C9	1.374711
C8	H30	1.080647
C9	C10	1.385334
C9	H31	1.079901
C10	C11	1.383146
C10	H32	1.081360
C11	C12	1.386675
C11	H33	1.080628
C12	C13	1.482347
C13	C18	1.388069
C13	N14	1.327971
N14	C15	1.322471
C15	C16	1.389699
C15	H34	1.083138
C16	C17	1.383401
C16	H35	1.080710
C17	C18	1.387612
C17	H36	1.081371
C18	H37	1.081993
C19	H39	1.098303
C19	H40	1.089541
C19	H38	1.087540

Total SCF energy

	Value	Units
Total Energy	-801.29051186	Eh
Nuclear Repulsion	1522.57018901	Eh
Electronic Energy	-2323.86070086	Eh
One Electron Energy	-4090.23283957	Eh
Two Electron Energy	1766.37213871	Eh
Potential Energy	-1596.40973569	Eh
Kinetic Energy	795.11922384	Eh
Virial Ratio	2.00776146
Dispersion correction	-0.031000972	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96067	13.21555	0.25488
y	1.43902	-0.93381	0.50521
z	-4.70098	5.71908	1.01810
μ [Debye]			2.96065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.29051186	Eh
Final Single Point Energy	-801.24586237
Nuclear Repulsion	1522.57018901	Eh
Zero point vibrational energy	0.33897588	Eh
Dispersion correction	-0.031000972	Eh


Total enthalpy	-800.88744613	Eh
Final Gibbs free energy	-800.9506532	Eh

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