oxpoconazole_CONF92_gas

Title:	oxpoconazole_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435823
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_CONF92_gas
Cl	-5.149432	4.738694	0.729081
O	1.580341	1.342670	0.094660
O	1.261366	-2.423066	1.735189
N	1.974504	-0.868429	0.238789
N	2.511127	-3.140162	-0.017918
N	2.858979	-4.624454	-1.612280
C	1.177157	0.231484	0.852453
C	3.038324	-0.312341	-0.634345
C	2.930427	1.160477	-0.214191
C	-0.325884	0.047508	0.667415
C	1.517072	0.457750	2.327242
C	4.433360	-0.842846	-0.329942
C	2.726172	-0.428411	-2.125790
C	-0.783420	-0.178065	-0.765382
C	1.866107	-2.117300	0.737106
C	-2.304748	-0.319454	-0.878162
C	-3.042616	0.928367	-0.479728
C	3.366914	-4.080134	0.502438
C	2.223779	-3.540742	-1.290126
C	-3.040236	2.045381	-1.311045
C	-3.715517	1.020544	0.733258
C	3.588440	-4.963930	-0.507648
C	-3.682928	3.217107	-0.949562
C	-4.365126	2.185399	1.114148
C	-4.343392	3.280261	0.267622
H	3.582043	1.369568	0.645419
H	3.206476	1.842544	-1.018897
H	-0.803620	0.946035	1.068136
H	-0.656183	-0.779270	1.299195
H	1.137422	-0.339988	2.957711
H	1.065560	1.396752	2.647806
H	2.592790	0.528951	2.492638
H	4.604271	-1.844222	-0.719584
H	4.634021	-0.850152	0.742305
H	5.171186	-0.188657	-0.798146
H	2.825941	-1.446133	-2.493191
H	1.721970	-0.070951	-2.350978
H	3.432213	0.180379	-2.692651
H	-0.450676	0.647598	-1.398886
H	-0.326530	-1.085969	-1.168547
H	-2.639140	-1.159454	-0.263688
H	-2.557772	-0.578313	-1.909554
H	3.735037	-4.022713	1.511903
H	1.506600	-3.021623	-1.905800
H	-2.527888	2.002265	-2.265191
H	-3.736762	0.166109	1.399157
H	4.228804	-5.831111	-0.498582
H	-3.673684	4.074355	-1.608492
H	-4.884271	2.239063	2.061114

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	1.729067
O2	C9	1.396895
O2	C7	1.404116
O3	C15	1.206389
N4	C15	1.348981
N4	C8	1.484355
N4	C7	1.490689
N5	C18	1.373568
N5	C15	1.425608
N5	C19	1.364385
N6	C22	1.366590
N6	C19	1.296801
C7	C10	1.525522
C7	C11	1.530275
C8	C12	1.523228
C8	C9	1.535371
C8	C13	1.528175
C9	H26	1.098750
C9	H27	1.090399
C10	H29	1.091698
C10	C14	1.520898
C10	H28	1.093691
C11	H32	1.090685
C11	H30	1.085362
C11	H31	1.090114
C12	H35	1.091588
C12	H33	1.088019
C12	H34	1.090886
C13	H37	1.089454
C13	H38	1.091078
C13	H36	1.086598
C14	H39	1.092596
C14	H40	1.093426
C14	C16	1.532041
C16	C17	1.503415
C16	H42	1.093068
C16	H41	1.093159
C17	C20	1.392413
C17	C21	1.390190
C18	H43	1.076026
C18	C22	1.360310
C19	H44	1.078371
C20	H45	1.083861
C20	C23	1.384437
C21	C24	1.387067
C21	H46	1.083481
C22	H47	1.078031
C23	H48	1.081272
C23	C25	1.386268
C24	H49	1.081266
C24	C25	1.384125

Total SCF energy

	Value	Units
Total Energy	-1513.49347034	Eh
Nuclear Repulsion	2386.22913321	Eh
Electronic Energy	-3899.72260355	Eh
One Electron Energy	-6809.17094574	Eh
Two Electron Energy	2909.44834219	Eh
Potential Energy	-3021.69358731	Eh
Kinetic Energy	1508.20011697	Eh
Virial Ratio	2.00350972
Dispersion correction	-0.028967939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.73620	-25.60739	1.12881
y	-11.73556	12.47677	0.74120
z	-5.19074	5.06713	-0.12361
μ [Debye]			3.44681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49347034	Eh
Final Single Point Energy	-1513.52243828
Nuclear Repulsion	2386.22913321	Eh
Dispersion correction	-0.028967939	Eh

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