oxpoconazole_CONF68_gas

Title:	oxpoconazole_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435835
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_CONF68_gas
Cl	-3.554450	3.359839	-3.092384
O	1.753811	1.189137	0.707138
O	2.531061	-2.662703	-1.266293
N	1.658944	-0.878044	-0.166763
N	1.665039	-3.028197	0.797536
N	1.993430	-4.567466	2.341444
C	1.365945	-0.107959	1.079518
C	1.860962	0.051984	-1.302728
C	1.407658	1.355925	-0.641573
C	-0.137904	-0.133408	1.398022
C	2.217475	-0.494590	2.276542
C	3.332838	0.173008	-1.702121
C	0.983347	-0.294484	-2.496801
C	-0.583440	0.930968	2.397244
C	1.993354	-2.176744	-0.302483
C	-2.093619	1.189062	2.331313
C	-2.513361	1.740289	0.996476
C	0.422020	-3.397696	1.251516
C	2.567519	-3.791581	1.473687
C	-3.224753	0.972676	0.081056
C	-2.143317	3.028860	0.617656
C	0.654363	-4.341975	2.205031
C	-3.550898	1.460191	-1.176325
C	-2.461019	3.534744	-0.631446
C	-3.162083	2.741582	-1.527298
H	1.936389	2.224745	-1.033970
H	0.330061	1.526946	-0.771916
H	-0.404695	-1.115541	1.787608
H	-0.692401	-0.016686	0.463302
H	3.264667	-0.605334	1.995810
H	1.876794	-1.410518	2.752624
H	2.157492	0.302245	3.017759
H	3.726110	-0.755360	-2.105225
H	3.945503	0.472482	-0.850850
H	3.434791	0.940465	-2.471419
H	1.310416	-1.206438	-2.990759
H	-0.058809	-0.414089	-2.196957
H	1.026028	0.513674	-3.228991
H	-0.320758	0.627702	3.413866
H	-0.057489	1.869278	2.211278
H	-2.367645	1.890731	3.123231
H	-2.640000	0.265299	2.539495
H	-0.486771	-3.010967	0.826085
H	3.628445	-3.714094	1.292976
H	-3.532063	-0.030961	0.350091
H	-1.592754	3.654265	1.310693
H	-0.073466	-4.881852	2.789385
H	-4.103452	0.847833	-1.875556
H	-2.168228	4.538444	-0.907383

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	1.727914
O2	C9	1.402377
O2	C7	1.404124
O3	C15	1.205908
N4	C15	1.347914
N4	C7	1.494020
N4	C8	1.481951
N5	C18	1.373945
N5	C15	1.429267
N5	C19	1.361766
N6	C19	1.297913
N6	C22	1.364755
C7	C11	1.519030
C7	C10	1.537418
C8	C12	1.529896
C8	C13	1.521860
C8	C9	1.530644
C9	H26	1.090128
C9	H27	1.098842
C10	H28	1.089743
C10	C14	1.526382
C10	H29	1.093066
C11	H32	1.089930
C11	H30	1.089810
C11	H31	1.087033
C12	H35	1.091423
C12	H34	1.090736
C12	H33	1.085828
C13	H38	1.091349
C13	H36	1.087487
C13	H37	1.091009
C14	C16	1.533493
C14	H39	1.092928
C14	H40	1.091620
C16	H41	1.092961
C16	C17	1.503936
C16	H42	1.093257
C17	C21	1.393145
C17	C20	1.390432
C18	C22	1.361924
C18	H43	1.075385
C19	H44	1.078992
C20	H45	1.083562
C20	C23	1.387461
C21	C24	1.384597
C21	H46	1.083767
C22	H47	1.078273
C23	C25	1.384313
C23	H48	1.081306
C24	C25	1.386776
C24	H49	1.081333

Total SCF energy

	Value	Units
Total Energy	-1513.49205251	Eh
Nuclear Repulsion	2456.50620168	Eh
Electronic Energy	-3969.99825420	Eh
One Electron Energy	-6949.44813401	Eh
Two Electron Energy	2979.44987982	Eh
Potential Energy	-3021.68891015	Eh
Kinetic Energy	1508.19685763	Eh
Virial Ratio	2.00351094
Dispersion correction	-0.030348207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.17817	-13.89270	-0.71453
y	-2.73121	4.23660	1.50539
z	12.51394	-12.19107	0.32287
μ [Debye]			4.31432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49205251	Eh
Final Single Point Energy	-1513.52240072
Nuclear Repulsion	2456.50620168	Eh
Dispersion correction	-0.030348207	Eh

Report data

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