oxpoconazole_CONF58_gas

Title:	oxpoconazole_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435840
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF58_gas
Cl	-5.250251	-0.685474	-0.394201
O	3.110806	1.347872	0.928484
O	2.704767	-2.518432	-1.161079
N	2.484379	-0.419530	-0.329032
N	0.737551	-1.999419	-0.156047
N	-0.833615	-3.199044	0.823048
C	1.988159	0.528928	0.715547
C	3.801578	0.024559	-0.835348
C	3.799318	1.450305	-0.286351
C	0.815052	1.360806	0.189683
C	1.671060	-0.142278	2.043702
C	4.958063	-0.763597	-0.217325
C	3.875203	0.024099	-2.355263
C	0.407182	2.528571	1.077843
C	2.058581	-1.674039	-0.592036
C	-0.806279	3.271870	0.503682
C	-1.975010	2.353979	0.271565
C	-0.468343	-1.516514	-0.612392
C	0.445256	-3.034321	0.682260
C	-2.647884	1.776869	1.345284
C	-2.365637	1.991510	-1.012742
C	-1.416599	-2.266923	0.012505
C	-3.659742	0.852162	1.150966
C	-3.379114	1.069307	-1.229030
C	-4.015456	0.497851	-0.140860
H	4.804658	1.824843	-0.091897
H	3.306378	2.143946	-0.982414
H	-0.042951	0.702156	0.080483
H	1.047025	1.729221	-0.815719
H	2.429930	-0.882278	2.297353
H	0.694467	-0.621291	2.043913
H	1.670862	0.608531	2.832918
H	4.940259	-1.808231	-0.514973
H	4.932228	-0.710122	0.871609
H	5.906942	-0.338019	-0.548426
H	3.923428	-0.982720	-2.762277
H	3.013460	0.532629	-2.789786
H	4.773323	0.554710	-2.676780
H	0.156190	2.168065	2.079021
H	1.234554	3.229800	1.201292
H	-0.526895	3.752519	-0.437621
H	-1.088260	4.076933	1.186894
H	-0.543487	-0.740103	-1.352851
H	1.218704	-3.610028	1.166764
H	-2.371389	2.043347	2.358683
H	-1.864374	2.430219	-1.867482
H	-2.487564	-2.189609	-0.089140
H	-4.164046	0.404362	1.995996
H	-3.667512	0.795490	-2.234699

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	1.728918
O2	C7	1.405826
O2	C9	1.400130
O3	C15	1.205971
N4	C8	1.479386
N4	C15	1.350655
N4	C7	1.495644
N5	C15	1.428663
N5	C18	1.376818
N5	C19	1.363531
N6	C22	1.365906
N6	C19	1.297099
C7	C10	1.531252
C7	C11	1.521534
C8	C9	1.527794
C8	C13	1.521697
C8	C12	1.529902
C9	H26	1.090321
C9	H27	1.099378
C10	H29	1.095616
C10	C14	1.522781
C10	H28	1.087159
C11	H30	1.089873
C11	H32	1.089301
C11	H31	1.087744
C12	H34	1.090552
C12	H35	1.091383
C12	H33	1.086357
C13	H36	1.087047
C13	H38	1.091577
C13	H37	1.090878
C14	C16	1.534484
C14	H39	1.093306
C14	H40	1.091561
C16	H42	1.092894
C16	C17	1.504106
C16	H41	1.093220
C17	C21	1.390474
C17	C20	1.392368
C18	C22	1.361176
C18	H43	1.075519
C19	H44	1.079076
C20	C23	1.384449
C20	H45	1.083715
C21	C24	1.387218
C21	H46	1.083656
C22	H47	1.078552
C23	H48	1.081167
C23	C25	1.385959
C24	C25	1.384055
C24	H49	1.081443

Total SCF energy

	Value	Units
Total Energy	-1513.49162763	Eh
Nuclear Repulsion	2493.39617464	Eh
Electronic Energy	-4006.88780228	Eh
One Electron Energy	-7023.57119866	Eh
Two Electron Energy	3016.68339638	Eh
Potential Energy	-3021.68912173	Eh
Kinetic Energy	1508.19749410	Eh
Virial Ratio	2.00351024
Dispersion correction	-0.031918602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.46526	-31.37777	1.08749
y	15.42683	-13.18155	2.24528
z	1.62228	-1.72843	-0.10616
μ [Debye]			6.34696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49162763	Eh
Final Single Point Energy	-1513.52354624
Nuclear Repulsion	2493.39617464	Eh
Dispersion correction	-0.031918602	Eh

Report data

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