oxpoconazole_CONF61_gas

Title:	oxpoconazole_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212248
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_CONF61_gas
Cl	-5.269170	-0.697938	-0.302067
O	3.094777	1.364624	0.911668
O	2.743813	-2.541129	-1.106610
N	2.496506	-0.423178	-0.331456
N	0.746265	-2.001410	-0.177272
N	-0.854385	-3.186851	0.770779
C	1.977048	0.542374	0.686474
C	3.829092	0.008930	-0.807835
C	3.812127	1.445093	-0.287891
C	0.815998	1.368128	0.124209
C	1.629540	-0.109031	2.017015
C	4.966708	-0.766499	-0.140386
C	3.947264	-0.022658	-2.324573
C	0.410693	2.564429	0.975157
C	2.079635	-1.684339	-0.578198
C	-0.809618	3.284041	0.386136
C	-1.981525	2.358598	0.205399
C	-0.445831	-1.512759	-0.662881
C	0.428309	-3.030700	0.658882
C	-2.632925	1.815086	1.309555
C	-2.398054	1.957462	-1.059059
C	-1.412790	-2.254507	-0.056641
C	-3.648513	0.885515	1.164044
C	-3.415887	1.029933	-1.226553
C	-4.030168	0.492191	-0.108995
H	4.811988	1.825186	-0.076721
H	3.334880	2.123571	-1.009440
H	-0.046596	0.713495	0.026192
H	1.059823	1.705868	-0.889056
H	0.653074	-0.588166	2.001340
H	1.610707	0.653150	2.795037
H	2.382229	-0.844943	2.299267
H	4.959024	-1.816394	-0.419151
H	4.907868	-0.693380	0.946097
H	5.924909	-0.345637	-0.449986
H	3.099729	0.477850	-2.794899
H	4.855494	0.500105	-2.630306
H	4.006031	-1.037753	-2.709036
H	0.169403	2.238181	1.990375
H	1.236640	3.271882	1.067822
H	-0.541935	3.726631	-0.576994
H	-1.083157	4.116243	1.039737
H	-0.498262	-0.740224	-1.409178
H	1.186950	-3.609125	1.163065
H	-2.336101	2.112271	2.308596
H	-1.914564	2.369934	-1.936804
H	-2.480738	-2.170616	-0.182043
H	-4.135589	0.464031	2.032394
H	-3.724570	0.725834	-2.217386

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	1.728817
O2	C7	1.405747
O2	C9	1.400003
O3	C15	1.206002
N4	C7	1.496098
N4	C8	1.479676
N4	C15	1.350996
N5	C15	1.427989
N5	C18	1.376840
N5	C19	1.363704
N6	C22	1.365908
N6	C19	1.297000
C7	C10	1.531682
C7	C11	1.521654
C8	C12	1.530016
C8	C9	1.527480
C8	C13	1.521662
C9	H27	1.099423
C9	H26	1.090314
C10	C14	1.522997
C10	H29	1.095548
C10	H28	1.087299
C11	H32	1.089850
C11	H31	1.089308
C11	H30	1.087797
C12	H35	1.091387
C12	H34	1.090529
C12	H33	1.086300
C13	H37	1.091621
C13	H36	1.090885
C13	H38	1.087053
C14	C16	1.534258
C14	H39	1.093310
C14	H40	1.091451
C16	C17	1.504153
C16	H41	1.093234
C16	H42	1.092968
C17	C20	1.392439
C17	C21	1.390417
C18	C22	1.361149
C18	H43	1.075416
C19	H44	1.079033
C20	C23	1.384447
C20	H45	1.083746
C21	C24	1.387209
C21	H46	1.083666
C22	H47	1.078553
C23	C25	1.385999
C23	H48	1.081168
C24	C25	1.383995
C24	H49	1.081440

Total SCF energy

	Value	Units
Total Energy	-1513.49159090	Eh
Nuclear Repulsion	2492.38454289	Eh
Electronic Energy	-4005.87613379	Eh
One Electron Energy	-7021.56063961	Eh
Two Electron Energy	3015.68450582	Eh
Potential Energy	-3021.68896476	Eh
Kinetic Energy	1508.19737387	Eh
Virial Ratio	2.00351029
Dispersion correction	-0.031888638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.60774	-31.51280	1.09493
y	15.49868	-13.25565	2.24303
z	1.13105	-1.27162	-0.14057
μ [Debye]			6.35440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.4915909	Eh
Final Single Point Energy	-1513.52347953
Nuclear Repulsion	2492.38454289	Eh
Dispersion correction	-0.031888638	Eh

Report data

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