oxpoconazole_CONF86_gas

Title:	oxpoconazole_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435826
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_CONF86_gas
Cl	-5.717672	2.125073	-2.406562
O	2.898762	1.517516	0.609495
O	1.734724	-2.224287	-1.428276
N	2.569607	-0.601649	-0.078630
N	1.310166	-2.395240	0.791868
N	-0.282294	-3.348447	1.981961
C	2.521743	0.269999	1.133670
C	3.244638	0.106049	-1.191786
C	3.826967	1.285552	-0.413052
C	1.138819	0.442951	1.757145
C	3.536764	-0.158308	2.195594
C	4.348967	-0.725409	-1.829175
C	2.256457	0.618763	-2.240611
C	0.023090	0.842220	0.803508
C	1.890952	-1.737988	-0.335949
C	-1.323277	0.924700	1.525806
C	-2.447526	1.229544	0.578120
C	1.929073	-2.997493	1.859783
C	-0.018980	-2.669638	0.907353
C	-2.663711	2.525662	0.119346
C	-3.270221	0.218648	0.093675
C	0.925007	-3.573108	2.578316
C	-3.664098	2.809872	-0.795327
C	-4.276839	0.482761	-0.822532
C	-4.466408	1.781347	-1.263837
H	4.823982	1.048845	-0.015866
H	3.912474	2.185336	-1.022705
H	1.251147	1.219081	2.520929
H	0.863615	-0.459455	2.304782
H	4.501429	-0.418278	1.759299
H	3.185427	-1.010910	2.770520
H	3.689549	0.665622	2.892949
H	5.018976	-1.136269	-1.072589
H	4.943309	-0.094283	-2.492465
H	3.952740	-1.546082	-2.421782
H	1.500735	1.262829	-1.790540
H	2.794334	1.207455	-2.985749
H	1.754395	-0.193069	-2.758811
H	0.250150	1.804741	0.339912
H	-0.070433	0.128874	-0.019632
H	-1.272710	1.689181	2.306577
H	-1.517472	-0.022766	2.036600
H	2.997925	-3.008787	1.977844
H	-0.735990	-2.329393	0.175718
H	-2.041454	3.334255	0.484910
H	-3.130957	-0.797960	0.443012
H	1.010510	-4.148643	3.486079
H	-3.821985	3.822648	-1.139601
H	-4.909626	-0.314552	-1.187122

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	1.729055
O2	C7	1.404707
O2	C9	1.400348
O3	C15	1.205849
N4	C15	1.348352
N4	C7	1.493898
N4	C8	1.481762
N5	C18	1.373389
N5	C15	1.428728
N5	C19	1.362079
N6	C22	1.365169
N6	C19	1.298036
C7	C11	1.530162
C7	C10	1.526798
C8	C13	1.529513
C8	C9	1.528647
C8	C12	1.522212
C9	H27	1.090229
C9	H26	1.099011
C10	H28	1.094697
C10	H29	1.090862
C10	C14	1.521082
C11	H32	1.090187
C11	H30	1.090191
C11	H31	1.086696
C12	H35	1.087052
C12	H33	1.090936
C12	H34	1.091566
C13	H37	1.091376
C13	H36	1.090184
C13	H38	1.086126
C14	H39	1.092211
C14	C16	1.530105
C14	H40	1.093238
C16	H41	1.093888
C16	C17	1.501657
C16	H42	1.093761
C17	C20	1.391809
C17	C21	1.390476
C18	H43	1.075412
C18	C22	1.362267
C19	H44	1.079426
C20	C23	1.384982
C20	H45	1.083819
C21	C24	1.386532
C21	H46	1.083938
C22	H47	1.078232
C23	H48	1.081281
C23	C25	1.386025
C24	C25	1.384562
C24	H49	1.081228

Total SCF energy

	Value	Units
Total Energy	-1513.49386185	Eh
Nuclear Repulsion	2426.54013054	Eh
Electronic Energy	-3940.03399239	Eh
One Electron Energy	-6889.76258929	Eh
Two Electron Energy	2949.72859689	Eh
Potential Energy	-3021.69085130	Eh
Kinetic Energy	1508.19698945	Eh
Virial Ratio	2.00351206
Dispersion correction	-0.029913770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.32344	-33.24569	2.07775
y	-0.08210	1.09225	1.01015
z	9.30326	-8.74096	0.56230
μ [Debye]			6.04372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49386185	Eh
Final Single Point Energy	-1513.52377562
Nuclear Repulsion	2426.54013054	Eh
Dispersion correction	-0.029913770	Eh

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