triadimefon_CONF1_gas

Title:	triadimefon_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433071
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF1_gas
Cl	5.386352	-0.624945	0.240251
O	-0.392564	-0.362123	-0.681117
O	-3.526076	0.243195	-0.567171
N	-1.328627	1.651482	0.074576
N	-1.121704	2.442694	1.137921
N	-1.563558	3.670140	-0.684150
C	-2.837255	-1.908224	0.228306
C	-2.653823	-0.423423	-0.085426
C	-1.284403	0.227075	0.214292
C	-4.283911	-2.128748	0.680353
C	-2.592523	-2.690481	-1.072367
C	-1.888297	-2.409497	1.318962
C	0.944712	-0.358191	-0.407387
C	-1.599363	2.405373	-1.004578
C	1.540930	0.389110	0.599166
C	1.721233	-1.178477	-1.218303
C	-1.273249	3.640123	0.634959
C	2.912867	0.299306	0.794718
C	3.086529	-1.260013	-1.023105
C	3.680695	-0.521360	-0.010157
H	-1.008425	0.041611	1.257935
H	-4.505990	-1.587949	1.601455
H	-4.999133	-1.809812	-0.075157
H	-4.447958	-3.189645	0.873640
H	-3.263529	-2.358665	-1.864776
H	-2.782272	-3.750799	-0.897595
H	-1.567953	-2.589436	-1.426456
H	-0.837894	-2.358139	1.031673
H	-2.104491	-3.457570	1.528673
H	-2.017140	-1.866230	2.257332
H	-1.804070	1.999028	-1.981602
H	0.976418	1.063272	1.229416
H	1.249505	-1.754045	-2.003956
H	-1.168500	4.527701	1.238654
H	3.377536	0.883617	1.576514
H	3.686187	-1.900343	-1.654795

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.727049
O2	C9	1.394377
O2	C13	1.365009
O3	C8	1.198867
N4	C9	1.431926
N4	C14	1.343958
N4	N5	1.341468
N5	C17	1.307583
N6	C14	1.305217
N6	C17	1.351010
C7	C10	1.531598
C7	C12	1.530139
C7	C11	1.537391
C7	C8	1.528630
C8	C9	1.545409
C9	H21	1.095332
C10	H24	1.090767
C10	H22	1.090968
C10	H23	1.088144
C11	H27	1.088730
C11	H25	1.090075
C11	H26	1.091249
C12	H30	1.091915
C12	H29	1.090493
C12	H28	1.090192
C13	C15	1.388194
C13	C16	1.390481
C14	H31	1.077774
C15	H32	1.081843
C15	C18	1.388710
C16	C19	1.381587
C16	H33	1.082154
C17	H34	1.078524
C18	H35	1.080991
C18	C20	1.382344
C19	H36	1.081039
C19	C20	1.387337

Total SCF energy

	Value	Units
Total Energy	-1318.08938529	Eh
Nuclear Repulsion	1683.69383912	Eh
Electronic Energy	-3001.78322441	Eh
One Electron Energy	-5145.64063281	Eh
Two Electron Energy	2143.85740840	Eh
Potential Energy	-2631.90843855	Eh
Kinetic Energy	1313.81905326	Eh
Virial Ratio	2.00325032
Dispersion correction	-0.018590528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.04277	26.93239	-0.11038
y	-15.89194	14.30075	-1.59119
z	2.44575	-2.17976	0.26599
μ [Debye]			4.11020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.08938529	Eh
Final Single Point Energy	-1318.10797582
Nuclear Repulsion	1683.69383912	Eh
Dispersion correction	-0.018590528	Eh

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