oxpoconazole_CONF141_gas

Title:	oxpoconazole_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212407
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_CONF141_gas
Cl	-5.970544	1.706799	-1.948369
O	2.896505	1.687452	0.041193
O	1.988619	-1.616461	2.326140
N	2.348415	-0.463523	0.403517
N	1.589636	-2.688333	0.367896
N	1.433440	-4.823582	-0.159263
C	2.576419	0.828710	1.105330
C	2.846048	-0.394315	-0.992101
C	3.611044	0.933517	-0.894258
C	1.314159	1.359082	1.780585
C	3.741779	0.770113	2.094154
C	3.796736	-1.525313	-1.362926
C	1.737976	-0.255757	-2.035114
C	0.077719	1.402065	0.895701
C	1.997531	-1.549707	1.121110
C	-1.141576	1.955289	1.635187
C	-2.371299	1.914678	0.773913
C	0.491408	-2.809986	-0.451637
C	2.093272	-3.944822	0.529447
C	-3.157622	0.768018	0.712031
C	-2.725621	2.994353	-0.027800
C	0.422290	-4.132595	-0.764467
C	-4.263055	0.693996	-0.119996
C	-3.827958	2.940237	-0.866453
C	-4.591492	1.785320	-0.908128
H	4.650203	0.764108	-0.579745
H	3.630977	1.471252	-1.842624
H	1.546677	2.367010	2.138384
H	1.113752	0.761001	2.670976
H	3.972513	1.783472	2.423907
H	4.641589	0.353871	1.639286
H	3.503276	0.170190	2.966736
H	4.339235	-1.253226	-2.270234
H	3.280634	-2.460506	-1.571267
H	4.534679	-1.702022	-0.579141
H	1.187513	-1.182097	-2.176118
H	1.035831	0.534262	-1.771180
H	2.180146	-0.001324	-2.999658
H	0.265309	2.011075	0.008364
H	-0.164712	0.398468	0.535867
H	-0.942211	2.981197	1.956516
H	-1.308380	1.374546	2.546767
H	-0.150984	-1.979045	-0.684413
H	2.953407	-4.138520	1.151391
H	-2.907280	-0.086245	1.330433
H	-2.132810	3.900915	0.002919
H	-0.309008	-4.625954	-1.384377
H	-4.866977	-0.202437	-0.152308
H	-4.093136	3.790101	-1.480116

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	1.729176
O2	C7	1.404379
O2	C9	1.397874
O3	C15	1.206910
N4	C7	1.488084
N4	C8	1.483300
N4	C15	1.348279
N5	C15	1.424843
N5	C18	1.375696
N5	C19	1.363273
N6	C22	1.366074
N6	C19	1.296888
C7	C11	1.529467
C7	C10	1.526619
C8	C9	1.535555
C8	C13	1.528037
C8	C12	1.523311
C9	H26	1.098849
C9	H27	1.090392
C10	C14	1.521069
C10	H28	1.094534
C10	H29	1.091174
C11	H31	1.090789
C11	H30	1.090354
C11	H32	1.085445
C12	H33	1.091579
C12	H35	1.090919
C12	H34	1.088280
C13	H38	1.091144
C13	H37	1.089403
C13	H36	1.086737
C14	C16	1.529567
C14	H40	1.093371
C14	H39	1.092451
C16	C17	1.501886
C16	H42	1.093647
C16	H41	1.093383
C17	C20	1.391748
C17	C21	1.390678
C18	C22	1.360858
C18	H43	1.075786
C19	H44	1.078965
C20	C23	1.385543
C20	H45	1.083908
C21	C24	1.386151
C21	H46	1.083616
C22	H47	1.078187
C23	C25	1.385645
C23	H48	1.081369
C24	C25	1.385119
C24	H49	1.081282

Total SCF energy

	Value	Units
Total Energy	-1513.49410221	Eh
Nuclear Repulsion	2398.24470598	Eh
Electronic Energy	-3911.73880820	Eh
One Electron Energy	-6833.04889617	Eh
Two Electron Energy	2921.31008797	Eh
Potential Energy	-3021.69402010	Eh
Kinetic Energy	1508.19991789	Eh
Virial Ratio	2.00351027
Dispersion correction	-0.028719008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.50297	-31.32226	1.18071
y	2.39470	-1.01987	1.37483
z	4.06644	-4.56887	-0.50243
μ [Debye]			4.78011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49410221	Eh
Final Single Point Energy	-1513.52282122
Nuclear Repulsion	2398.24470598	Eh
Dispersion correction	-0.028719008	Eh

Report data

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