oxpoconazole_CONF191_gas

Title:	oxpoconazole_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212364
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_CONF191_gas
Cl	-4.530406	1.954662	-3.051520
O	2.222997	1.500937	0.319086
O	1.371531	-2.494370	-1.316085
N	2.134160	-0.717913	-0.113001
N	1.191267	-2.593181	0.942133
N	1.417247	-3.734702	2.816708
C	1.818989	0.303976	0.938179
C	2.757825	-0.062792	-1.283490
C	3.245161	1.204694	-0.591503
C	0.314948	0.400020	1.194489
C	2.623201	0.121070	2.223874
C	3.920005	-0.870424	-1.841486
C	1.750831	0.297445	-2.378320
C	-0.106297	1.616556	2.010136
C	1.556664	-1.932356	-0.266283
C	-1.624190	1.668348	2.213659
C	-2.384516	1.744509	0.918922
C	-0.001261	-3.244799	1.150358
C	2.012993	-2.953194	1.971623
C	-2.352871	2.902453	0.146166
C	-3.100386	0.656194	0.433365
C	0.154455	-3.914473	2.323144
C	-3.008266	2.976339	-1.071187
C	-3.763318	0.709975	-0.783735
C	-3.711250	1.873566	-1.531637
H	4.209469	1.038257	-0.089632
H	3.358747	2.043353	-1.279081
H	-0.023400	-0.501992	1.709461
H	-0.192026	0.421261	0.225932
H	2.206770	-0.647491	2.870430
H	2.620266	1.056450	2.782243
H	3.661845	-0.134799	2.013113
H	4.475719	-0.263641	-2.558441
H	3.583440	-1.764908	-2.360135
H	4.609124	-1.166781	-1.049534
H	0.940043	0.913547	-1.988352
H	2.254266	0.869448	-3.159955
H	1.320687	-0.587756	-2.837875
H	0.368819	1.601596	2.994200
H	0.226551	2.531466	1.516221
H	-1.866420	2.534481	2.834904
H	-1.946205	0.788942	2.777689
H	-0.824566	-3.162717	0.462406
H	3.042681	-2.636711	2.019270
H	-1.805281	3.768458	0.499398
H	-3.142895	-0.257319	1.014750
H	-0.571733	-4.521732	2.839051
H	-2.975528	3.884034	-1.657860
H	-4.314652	-0.146480	-1.146538

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	1.728478
O2	C7	1.406845
O2	C9	1.400625
O3	C15	1.205080
N4	C7	1.499523
N4	C8	1.479252
N4	C15	1.353465
N5	C15	1.424947
N5	C18	1.374804
N5	C19	1.365537
N6	C22	1.367687
N6	C19	1.296085
C7	C10	1.528744
C7	C11	1.527489
C8	C13	1.530510
C8	C9	1.524094
C8	C12	1.521280
C9	H26	1.099757
C9	H27	1.090419
C10	C14	1.524036
C10	H29	1.093424
C10	H28	1.092383
C11	H32	1.090262
C11	H31	1.089367
C11	H30	1.087261
C12	H33	1.091342
C12	H35	1.090826
C12	H34	1.087370
C13	H37	1.091599
C13	H36	1.090428
C13	H38	1.086184
C14	C16	1.532352
C14	H39	1.092859
C14	H40	1.091696
C16	C17	1.503409
C16	H42	1.093242
C16	H41	1.093072
C17	C20	1.392475
C17	C21	1.390203
C18	C22	1.359462
C18	H43	1.076033
C19	H44	1.078281
C20	C23	1.384540
C20	H45	1.083786
C21	C24	1.386976
C21	H46	1.083661
C22	H47	1.078087
C23	C25	1.386474
C23	H48	1.081280
C24	C25	1.384201
C24	H49	1.081254

Total SCF energy

	Value	Units
Total Energy	-1513.49225566	Eh
Nuclear Repulsion	2444.38541928	Eh
Electronic Energy	-3957.87767494	Eh
One Electron Energy	-6925.54173968	Eh
Two Electron Energy	2967.66406474	Eh
Potential Energy	-3021.68902094	Eh
Kinetic Energy	1508.19676528	Eh
Virial Ratio	2.00351114
Dispersion correction	-0.029084583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.13032	-24.41506	0.71526
y	2.49002	-1.12908	1.36094
z	11.72951	-11.47771	0.25180
μ [Debye]			3.95996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49225566	Eh
Final Single Point Energy	-1513.52134024
Nuclear Repulsion	2444.38541928	Eh
Dispersion correction	-0.029084583	Eh

Report data

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