ferimzone_E_CONF8_gas

Title:	ferimzone_E_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401718
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ferimzone_E_CONF8_gas
N	-0.746310	0.749697	-1.038314
N	0.140375	-0.007560	-0.387731
N	1.932964	1.024721	-1.439907
N	2.213398	-0.746366	0.121916
C	-2.522714	-0.230330	0.330910
C	-2.333053	0.080625	1.684100
C	-1.980247	0.653785	-0.737643
C	-3.241573	-1.369013	-0.024104
C	-2.866879	-0.777580	2.641606
C	-1.572242	1.305085	2.105602
C	-3.764813	-2.212328	0.941914
C	-3.573498	-1.913826	2.281791
C	-2.957224	1.494530	-1.495801
C	3.249117	1.097828	-1.580063
C	3.526421	-0.670594	-0.021584
C	1.484974	0.108324	-0.595659
C	4.105445	0.258595	-0.878327
C	3.779695	2.127609	-2.529371
C	4.365160	-1.619204	0.777229
H	-3.386017	-1.598214	-1.073072
H	-2.729048	-0.545753	3.690884
H	-0.493714	1.151999	2.032221
H	-1.810175	2.168125	1.484202
H	-1.795022	1.566572	3.139096
H	-4.318729	-3.094565	0.650083
H	-3.978558	-2.561713	3.047989
H	-3.705929	0.876343	-1.996678
H	-3.505073	2.156532	-0.820842
H	-2.444431	2.096814	-2.242681
H	5.178941	0.325036	-0.993585
H	-0.149317	-0.727492	0.264412
H	2.966131	2.721446	-2.937582
H	4.485590	2.792465	-2.030093
H	4.313251	1.654826	-3.355351
H	4.999405	-2.221331	0.125489
H	5.025152	-1.076913	1.455889
H	3.736462	-2.284967	1.363071

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	N2	1.335255
N1	C7	1.273657
N2	C16	1.365507
N2	H31	1.013664
N3	C14	1.325612
N3	C16	1.324097
N4	C15	1.323013
N4	C16	1.332670
C5	C6	1.401352
C5	C8	1.392621
C5	C7	1.489206
C6	C10	1.501932
C6	C9	1.392230
C7	C13	1.495373
C8	C11	1.384973
C8	H20	1.083389
C9	H21	1.083386
C9	C12	1.385580
C10	H24	1.089090
C10	H23	1.089765
C10	H22	1.091807
C11	C12	1.385993
C11	H25	1.081818
C12	H26	1.082077
C13	H29	1.087903
C13	H28	1.092682
C13	H27	1.092516
C14	C17	1.389260
C14	C18	1.497714
C15	C17	1.390205
C15	C19	1.497146
C17	H30	1.081708
C18	H34	1.091077
C18	H32	1.086814
C18	H33	1.090688
C19	H35	1.090683
C19	H36	1.090985
C19	H37	1.087066

Total SCF energy

	Value	Units
Total Energy	-801.49558038	Eh
Nuclear Repulsion	1357.73701645	Eh
Electronic Energy	-2159.23259683	Eh
One Electron Energy	-3780.41417365	Eh
Two Electron Energy	1621.18157682	Eh
Potential Energy	-1599.46356175	Eh
Kinetic Energy	797.96798136	Eh
Virial Ratio	2.00442073
Dispersion correction	-0.015047874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23850	-2.17700	0.06149
y	3.34731	-3.59491	-0.24760
z	1.79510	-1.29717	0.49793
μ [Debye]			1.42210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.49558038	Eh
Final Single Point Energy	-801.51062826
Nuclear Repulsion	1357.73701645	Eh
Dispersion correction	-0.015047874	Eh

Report data

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