oxpoconazole_CONF140_gas

Title:	oxpoconazole_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212408
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_CONF140_gas
Cl	-5.994277	1.385106	-1.987644
O	2.919677	1.652091	-0.276274
O	2.023541	-1.284468	2.469795
N	2.350029	-0.417738	0.396446
N	1.560335	-2.613194	0.691255
N	1.389945	-4.797663	0.447840
C	2.618092	0.955620	0.905183
C	2.810008	-0.552325	-1.007593
C	3.596704	0.762125	-1.114829
C	1.384361	1.597142	1.535310
C	3.810689	1.010786	1.860704
C	3.735241	-1.739744	-1.241354
C	1.675437	-0.542069	-2.030223
C	0.124662	1.540239	0.684940
C	2.002491	-1.386648	1.267342
C	-1.071733	2.195325	1.377301
C	-2.327705	2.024388	0.572023
C	0.446372	-2.834461	-0.084507
C	2.065762	-3.839995	1.003453
C	-2.726373	2.978794	-0.357168
C	-3.092795	0.867919	0.692073
C	0.368857	-4.186431	-0.222090
C	-3.850485	2.792216	-1.146732
C	-4.219051	0.662639	-0.087873
C	-4.590842	1.629971	-1.007825
H	4.641319	0.618349	-0.805185
H	3.599114	1.161843	-2.129139
H	1.641536	2.639715	1.746985
H	1.200686	1.128278	2.503420
H	4.692414	0.526631	1.439235
H	3.590200	0.531928	2.809517
H	4.060628	2.055076	2.049636
H	4.491924	-1.818806	-0.459539
H	4.256427	-1.603410	-2.190739
H	3.202383	-2.686267	-1.306494
H	0.990936	0.288665	-1.863269
H	2.093342	-0.434728	-3.032419
H	1.109429	-1.469364	-2.023804
H	0.292899	2.026808	-0.278421
H	-0.133223	0.500925	0.463994
H	-0.868958	3.257370	1.539316
H	-1.205318	1.752990	2.368629
H	-0.199583	-2.038079	-0.410415
H	2.938377	-3.954711	1.627741
H	-2.151033	3.890261	-0.468339
H	-2.807647	0.110851	1.413526
H	-0.375813	-4.752381	-0.758529
H	-4.149437	3.545359	-1.862659
H	-4.805400	-0.239338	0.021034

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	1.729056
O2	C7	1.404231
O2	C9	1.397705
O3	C15	1.206970
N4	C7	1.488887
N4	C8	1.483583
N4	C15	1.348343
N5	C15	1.425410
N5	C18	1.375383
N5	C19	1.363072
N6	C22	1.365662
N6	C19	1.297136
C7	C11	1.529167
C7	C10	1.526664
C8	C9	1.535633
C8	C13	1.527458
C8	C12	1.523373
C9	H26	1.098987
C9	H27	1.090232
C10	C14	1.520924
C10	H28	1.094488
C10	H29	1.091241
C11	H30	1.090633
C11	H32	1.090278
C11	H31	1.085434
C12	H34	1.091583
C12	H33	1.090896
C12	H35	1.088157
C13	H37	1.091129
C13	H36	1.089282
C13	H38	1.086408
C14	C16	1.529661
C14	H40	1.093387
C14	H39	1.092299
C16	C17	1.501718
C16	H42	1.093726
C16	H41	1.093301
C17	C21	1.391832
C17	C20	1.390404
C18	C22	1.361161
C18	H43	1.075964
C19	H44	1.079052
C20	C23	1.386308
C20	H45	1.083581
C21	C24	1.385247
C21	H46	1.083954
C22	H47	1.078239
C23	C25	1.385004
C23	H48	1.081272
C24	C25	1.385739
C24	H49	1.081309

Total SCF energy

	Value	Units
Total Energy	-1513.49387252	Eh
Nuclear Repulsion	2400.90654655	Eh
Electronic Energy	-3914.40041907	Eh
One Electron Energy	-6838.37054982	Eh
Two Electron Energy	2923.97013075	Eh
Potential Energy	-3021.69526173	Eh
Kinetic Energy	1508.20138921	Eh
Virial Ratio	2.00350914
Dispersion correction	-0.028776695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.62310	-31.44649	1.17660
y	2.96577	-1.67371	1.29206
z	2.74261	-3.45848	-0.71587
μ [Debye]			4.80008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49387252	Eh
Final Single Point Energy	-1513.52264922
Nuclear Repulsion	2400.90654655	Eh
Dispersion correction	-0.028776695	Eh

Report data

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