oxpoconazole_CONF358_gas

Title:	oxpoconazole_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212292
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_CONF358_gas
Cl	-5.391804	4.471506	1.130315
O	1.822649	1.317618	0.609061
O	0.467495	-2.576687	0.697823
N	1.948892	-0.917042	0.251192
N	2.420527	-3.158049	-0.299298
N	3.059533	-4.805342	-1.617665
C	1.147277	0.128245	0.945836
C	3.094940	-0.309035	-0.459627
C	2.559972	1.120117	-0.561539
C	-0.320076	0.205859	0.502518
C	1.224139	-0.039914	2.457147
C	4.372139	-0.314250	0.380569
C	3.357559	-0.858460	-1.855687
C	-0.590435	0.237650	-0.995367
C	1.528266	-2.196518	0.266628
C	-2.080863	0.075600	-1.313127
C	-2.933198	1.159737	-0.714756
C	3.624125	-3.604235	0.189151
C	2.123203	-3.940697	-1.373058
C	-2.936032	2.440882	-1.259835
C	-3.713103	0.929506	0.413024
C	3.996622	-4.615386	-0.644352
C	-3.686194	3.462353	-0.701832
C	-4.470793	1.939041	0.987369
C	-4.451150	3.203764	0.424905
H	3.364434	1.856736	-0.599845
H	1.949692	1.238936	-1.465983
H	-0.717360	1.116824	0.958012
H	-0.868434	-0.622387	0.948967
H	0.730352	-0.955958	2.774543
H	0.728224	0.797748	2.947576
H	2.260011	-0.064945	2.794214
H	4.768805	-1.317099	0.514442
H	4.208340	0.130282	1.361842
H	5.145247	0.268115	-0.122924
H	3.900386	-1.801085	-1.854490
H	2.432978	-0.986263	-2.419736
H	3.973720	-0.139295	-2.398970
H	-0.235882	1.177095	-1.427279
H	-0.050733	-0.565528	-1.504785
H	-2.415924	-0.899921	-0.951720
H	-2.212373	0.063426	-2.398229
H	4.065837	-3.214698	1.089038
H	1.212076	-3.813401	-1.937062
H	-2.343130	2.648768	-2.142985
H	-3.732987	-0.058909	0.856005
H	4.883718	-5.225354	-0.584914
H	-3.680300	4.450887	-1.139924
H	-5.072373	1.742017	1.863964

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	1.729047
O2	C7	1.408600
O2	C9	1.397482
O3	C15	1.206521
N4	C7	1.489208
N4	C8	1.479311
N4	C15	1.346931
N5	C15	1.428616
N5	C18	1.373431
N5	C19	1.361580
N6	C22	1.364389
N6	C19	1.297751
C7	C10	1.534822
C7	C11	1.522579
C8	C9	1.529396
C8	C12	1.528788
C8	C13	1.523096
C9	H27	1.097533
C9	H26	1.091437
C10	C14	1.522420
C10	H28	1.093237
C10	H29	1.089038
C11	H31	1.090014
C11	H32	1.089620
C11	H30	1.087981
C12	H35	1.091032
C12	H34	1.089649
C12	H33	1.086725
C13	H38	1.091792
C13	H37	1.090566
C13	H36	1.087752
C14	C16	1.532517
C14	H40	1.093563
C14	H39	1.093075
C16	C17	1.503288
C16	H42	1.093110
C16	H41	1.092942
C17	C20	1.392283
C17	C21	1.390376
C18	C22	1.362317
C18	H43	1.075474
C19	H44	1.079100
C20	C23	1.384743
C20	H45	1.083837
C21	C24	1.386769
C21	H46	1.083324
C22	H47	1.078208
C23	C25	1.386204
C23	H48	1.081276
C24	C25	1.384296
C24	H49	1.081266

Total SCF energy

	Value	Units
Total Energy	-1513.49122867	Eh
Nuclear Repulsion	2387.72790464	Eh
Electronic Energy	-3901.21913332	Eh
One Electron Energy	-6812.06578451	Eh
Two Electron Energy	2910.84665120	Eh
Potential Energy	-3021.68938314	Eh
Kinetic Energy	1508.19815446	Eh
Virial Ratio	2.00350954
Dispersion correction	-0.029205927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.56832	-27.40035	1.16796
y	-9.87195	10.79816	0.92621
z	-5.63688	5.47007	-0.16681
μ [Debye]			3.81255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49122867	Eh
Final Single Point Energy	-1513.5204346
Nuclear Repulsion	2387.72790464	Eh
Dispersion correction	-0.029205927	Eh

Report data

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