oxpoconazole_CONF11_gas

Title:	oxpoconazole_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212422
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_CONF11_gas
Cl	-5.223336	-0.811807	-0.903937
O	3.313706	1.427396	1.007921
O	1.466170	-1.330074	-1.874777
N	2.420363	-0.341179	-0.063505
N	0.449318	-1.611360	0.132502
N	-1.578024	-2.291378	0.670521
C	2.256824	0.512024	1.152009
C	3.686224	-0.018380	-0.756130
C	4.367901	0.767005	0.363869
C	0.950456	1.303591	1.181629
C	2.437697	-0.255112	2.462427
C	4.471364	-1.274368	-1.108747
C	3.507903	0.877825	-1.982492
C	0.712904	2.236609	0.002525
C	1.475589	-1.075257	-0.696169
C	-0.637601	2.958779	0.088238
C	-1.809387	2.046672	-0.144110
C	0.595569	-2.489009	1.184433
C	-0.886268	-1.562856	-0.148937
C	-2.209602	1.734479	-1.440873
C	-2.498959	1.456245	0.909834
C	-0.666510	-2.886895	1.496559
C	-3.260156	0.863981	-1.683246
C	-3.543565	0.572745	0.687696
C	-3.921970	0.283040	-0.611981
H	4.910607	0.098111	1.046801
H	5.071973	1.509591	-0.012690
H	0.966703	1.895666	2.102564
H	0.118214	0.607767	1.297156
H	3.264187	-0.964566	2.411493
H	1.540111	-0.800243	2.742532
H	2.652230	0.458669	3.257858
H	4.560906	-1.936561	-0.246609
H	5.479146	-1.002380	-1.427272
H	4.007779	-1.827618	-1.922740
H	4.489124	1.121953	-2.393658
H	2.932360	0.387310	-2.762099
H	3.016649	1.815483	-1.724212
H	1.508136	2.983210	-0.032549
H	0.758452	1.689810	-0.943683
H	-0.651817	3.759579	-0.654719
H	-0.729683	3.447270	1.062375
H	1.558190	-2.776029	1.568329
H	-1.279147	-0.953293	-0.948282
H	-1.695121	2.182504	-2.283076
H	-2.214922	1.683351	1.930564
H	-0.967250	-3.580459	2.265534
H	-3.562085	0.637237	-2.696589
H	-4.051809	0.104580	1.518375

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	1.725538
O2	C7	1.405584
O2	C9	1.400802
O3	C15	1.205876
N4	C7	1.494046
N4	C8	1.478625
N4	C15	1.353415
N5	C15	1.423845
N5	C18	1.377758
N5	C19	1.365778
N6	C22	1.366688
N6	C19	1.296450
C7	C11	1.529185
C7	C10	1.527761
C8	C13	1.529361
C8	C9	1.528369
C8	C12	1.522593
C9	H26	1.099248
C9	H27	1.090389
C10	C14	1.522248
C10	H28	1.094960
C10	H29	1.090937
C11	H30	1.090415
C11	H32	1.090054
C11	H31	1.086870
C12	H34	1.091357
C12	H33	1.090779
C12	H35	1.087925
C13	H36	1.091536
C13	H38	1.089606
C13	H37	1.086113
C14	C16	1.533864
C14	H40	1.093789
C14	H39	1.091346
C16	C17	1.502999
C16	H42	1.093639
C16	H41	1.092460
C17	C20	1.392563
C17	C21	1.391011
C18	C22	1.359625
C18	H43	1.075358
C19	H44	1.079293
C20	C23	1.385704
C20	H45	1.083846
C21	C24	1.386044
C21	H46	1.083579
C22	H47	1.078331
C23	C25	1.386758
C23	H48	1.081406
C24	C25	1.384298
C24	H49	1.080517

Total SCF energy

	Value	Units
Total Energy	-1513.49201407	Eh
Nuclear Repulsion	2531.05219083	Eh
Electronic Energy	-4044.54420490	Eh
One Electron Energy	-7099.46498584	Eh
Two Electron Energy	3054.92078094	Eh
Potential Energy	-3021.68724743	Eh
Kinetic Energy	1508.19523336	Eh
Virial Ratio	2.00351200
Dispersion correction	-0.033137096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.71221	-34.63175	2.08046
y	11.15416	-10.14805	1.00612
z	5.38972	-4.60014	0.78958
μ [Debye]			6.20740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49201407	Eh
Final Single Point Energy	-1513.52515117
Nuclear Repulsion	2531.05219083	Eh
Dispersion correction	-0.033137096	Eh

Report data

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