triadimefon_CONF4_gas

Title:	triadimefon_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433069
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_CONF4_gas
Cl	5.413515	-0.769937	-0.142088
O	-0.380037	-0.306700	-0.869366
O	-3.299653	0.090092	-1.018764
N	-1.299157	1.554965	0.223441
N	-1.123489	2.170744	1.401998
N	-1.530894	3.665639	-0.217352
C	-2.969773	-1.812826	0.414101
C	-2.599403	-0.492702	-0.239346
C	-1.235183	0.123447	0.143993
C	-1.798769	-2.801037	0.361189
C	-3.320495	-1.504003	1.879420
C	-4.185169	-2.415080	-0.284819
C	0.962589	-0.360309	-0.633833
C	-1.546678	2.465686	-0.733931
C	1.704585	-1.081570	-1.562447
C	1.596683	0.245240	0.442892
C	-1.274463	3.431879	1.087622
C	3.072714	-1.205345	-1.415407
C	2.971176	0.112612	0.589720
C	3.704259	-0.609944	-0.332943
H	-0.906752	-0.211834	1.132396
H	-1.496565	-3.016349	-0.663706
H	-0.918374	-2.456865	0.905903
H	-2.103824	-3.742417	0.820018
H	-4.174394	-0.829612	1.952923
H	-2.492521	-1.056441	2.431809
H	-3.583494	-2.431244	2.390993
H	-4.465587	-3.347701	0.206659
H	-3.977641	-2.639412	-1.331151
H	-5.045881	-1.748842	-0.253361
H	-1.719850	2.213762	-1.766934
H	1.202153	-1.546873	-2.400096
H	1.058739	0.840855	1.168439
H	-1.191933	4.214934	1.824801
H	3.645929	-1.768857	-2.138263
H	3.465095	0.586168	1.426602

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	1.727304
O2	C9	1.393986
O2	C13	1.364183
O3	C8	1.198954
N4	C14	1.344336
N4	C9	1.435148
N4	N5	1.341283
N5	C17	1.308467
N6	C17	1.350318
N6	C14	1.306518
C7	C11	1.538030
C7	C10	1.533170
C7	C12	1.525905
C7	C8	1.518846
C8	C9	1.545213
C9	H21	1.094176
C10	H24	1.090770
C10	H22	1.089998
C10	H23	1.090992
C11	H26	1.091323
C11	H25	1.090573
C11	H27	1.091170
C12	H28	1.090856
C12	H29	1.090047
C12	H30	1.088893
C13	C15	1.390359
C13	C16	1.388561
C14	H31	1.077288
C15	C18	1.381564
C15	H32	1.081943
C16	H33	1.081924
C16	C19	1.388661
C17	H34	1.078619
C18	H35	1.081037
C18	C20	1.387472
C19	H36	1.081010
C19	C20	1.382319

Total SCF energy

	Value	Units
Total Energy	-1318.09004335	Eh
Nuclear Repulsion	1681.10720352	Eh
Electronic Energy	-2999.19724687	Eh
One Electron Energy	-5140.47247223	Eh
Two Electron Energy	2141.27522536	Eh
Potential Energy	-2631.91176902	Eh
Kinetic Energy	1313.82172567	Eh
Virial Ratio	2.00324878
Dispersion correction	-0.018453822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.44367	28.17375	-0.26992
y	-14.11189	12.59623	-1.51566
z	6.14002	-5.66814	0.47188
μ [Debye]			4.09280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.09004335	Eh
Final Single Point Energy	-1318.10849717
Nuclear Repulsion	1681.10720352	Eh
Dispersion correction	-0.018453822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License