oxpoconazole_CONF70_gas

Title:	oxpoconazole_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212239
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF70_gas
Cl	-5.436356	3.288048	1.555159
O	1.978015	1.434324	0.567862
O	3.260904	-2.174213	-1.623827
N	2.636093	-0.613167	-0.097998
N	1.532027	-2.688606	-0.250033
N	-0.201203	-4.043856	-0.389193
C	1.608339	0.088869	0.730618
C	3.725412	0.321340	-0.463634
C	3.373425	1.482142	0.467664
C	0.170099	-0.046706	0.238234
C	1.699968	-0.283741	2.211868
C	5.103532	-0.239869	-0.143470
C	3.637495	0.786009	-1.918178
C	-0.066469	0.305669	-1.223018
C	2.553125	-1.806803	-0.718943
C	-1.512189	0.038415	-1.652223
C	-2.515289	0.837226	-0.867741
C	1.407071	-3.288928	0.978630
C	0.550739	-3.208359	-1.038725
C	-2.646706	2.207826	-1.074615
C	-3.311295	0.244182	0.105639
C	0.329843	-4.114927	0.866444
C	-3.539407	2.967133	-0.337323
C	-4.211038	0.987732	0.855008
C	-4.318500	2.349047	0.628440
H	3.859860	1.370716	1.447068
H	3.664430	2.448953	0.055939
H	-0.425463	0.620221	0.868160
H	-0.201217	-1.050063	0.453069
H	1.184846	0.476428	2.799102
H	2.731913	-0.341669	2.558713
H	1.219571	-1.235866	2.419525
H	5.145184	-0.620088	0.878117
H	5.850539	0.550574	-0.235430
H	5.385801	-1.041155	-0.821795
H	4.404415	1.540496	-2.102117
H	3.799730	-0.029454	-2.616905
H	2.668781	1.239484	-2.130027
H	0.180439	1.356158	-1.392493
H	0.592461	-0.270371	-1.878407
H	-1.728947	-1.028172	-1.546303
H	-1.612265	0.267237	-2.716392
H	2.106232	-3.120259	1.777998
H	0.437817	-2.920666	-2.072657
H	-2.041777	2.696418	-1.829615
H	-3.231470	-0.821445	0.284836
H	-0.081505	-4.767844	1.619486
H	-3.632018	4.030013	-0.512740
H	-4.824061	0.510620	1.607146

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	C25	1.729200
O2	C7	1.404777
O2	C9	1.399820
O3	C15	1.206133
N4	C7	1.495238
N4	C8	1.481084
N4	C15	1.348044
N5	C15	1.428319
N5	C18	1.373176
N5	C19	1.362022
N6	C22	1.365169
N6	C19	1.298216
C7	C11	1.530142
C7	C10	1.526223
C8	C13	1.529492
C8	C9	1.529272
C8	C12	1.522063
C9	H26	1.099212
C9	H27	1.090378
C10	C14	1.521641
C10	H28	1.093752
C10	H29	1.091217
C11	H31	1.090214
C11	H30	1.089978
C11	H32	1.086483
C12	H34	1.091456
C12	H33	1.090844
C12	H35	1.087134
C13	H36	1.091444
C13	H38	1.090379
C13	H37	1.086057
C14	C16	1.531583
C14	H40	1.093410
C14	H39	1.092343
C16	C17	1.503237
C16	H41	1.093531
C16	H42	1.093083
C17	C20	1.392340
C17	C21	1.390250
C18	C22	1.362087
C18	H43	1.075297
C19	H44	1.079136
C20	C23	1.384580
C20	H45	1.083829
C21	C24	1.387068
C21	H46	1.083533
C22	H47	1.078230
C23	C25	1.386259
C23	H48	1.081232
C24	C25	1.384218
C24	H49	1.081270

Total SCF energy

	Value	Units
Total Energy	-1513.49348771	Eh
Nuclear Repulsion	2435.08620850	Eh
Electronic Energy	-3948.57969621	Eh
One Electron Energy	-6906.85218184	Eh
Two Electron Energy	2958.27248563	Eh
Potential Energy	-3021.69290305	Eh
Kinetic Energy	1508.19941534	Eh
Virial Ratio	2.00351019
Dispersion correction	-0.030283286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46430	-30.15505	1.30925
y	-4.43234	5.41207	0.97973
z	-4.79757	5.37376	0.57619
μ [Debye]			4.40693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49348771	Eh
Final Single Point Energy	-1513.523771
Nuclear Repulsion	2435.0862085	Eh
Dispersion correction	-0.030283286	Eh

Report data

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