oxpoconazole_CONF387_gas

Title:	oxpoconazole_CONF387_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435850
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_CONF387_gas
Cl	-6.332368	2.024691	-1.652497
O	2.813249	1.667861	-0.055707
O	2.206535	-1.671832	2.280320
N	2.434118	-0.514872	0.337539
N	1.898432	-2.800029	0.334424
N	0.732839	-4.262288	-0.835274
C	2.558688	0.802606	1.020494
C	2.936191	-0.427062	-1.056753
C	3.589481	0.960527	-0.977226
C	1.258441	1.244423	1.686792
C	3.724108	0.849743	2.010274
C	3.981194	-1.479044	-1.406489
C	1.826909	-0.398739	-2.106739
C	0.034688	1.231657	0.782489
C	2.200700	-1.620484	1.075376
C	-1.199328	1.755347	1.502879
C	-2.462143	1.811548	0.679954
C	2.512056	-4.016909	0.506377
C	0.815709	-3.021911	-0.466342
C	-2.564606	1.263726	-0.593237
C	-3.593283	2.430478	1.210075
C	1.793882	-4.891899	-0.247965
C	-3.748555	1.323849	-1.315566
C	-4.781815	2.501116	0.506291
C	-4.853299	1.942924	-0.761198
H	4.637607	0.880392	-0.657311
H	3.569492	1.483323	-1.933779
H	1.426502	2.258361	2.062984
H	1.083655	0.620780	2.564953
H	3.522640	0.266254	2.902918
H	3.890680	1.886306	2.304013
H	4.648079	0.474375	1.568459
H	4.501635	-1.173967	-2.316228
H	3.549827	-2.458909	-1.600559
H	4.728780	-1.579638	-0.618368
H	2.250000	-0.120287	-3.073101
H	1.357235	-1.369729	-2.239687
H	1.058976	0.332976	-1.856988
H	0.223313	1.838118	-0.106385
H	-0.154166	0.210827	0.439044
H	-0.990230	2.759356	1.885932
H	-1.386344	1.137953	2.388029
H	3.385525	-4.135510	1.123484
H	0.104315	-2.244786	-0.697591
H	-1.713359	0.776023	-1.049779
H	-3.544941	2.870289	2.199474
H	1.978812	-5.943668	-0.395451
H	-3.806398	0.889667	-2.304162
H	-5.646520	2.986868	0.936909

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	1.728799
O2	C7	1.404164
O2	C9	1.397160
O3	C15	1.206052
N4	C8	1.484533
N4	C15	1.349543
N4	C7	1.489192
N5	C15	1.425378
N5	C18	1.373644
N5	C19	1.364825
N6	C19	1.296732
N6	C22	1.366438
C7	C11	1.529735
C7	C10	1.526367
C8	C13	1.527671
C8	C9	1.535746
C8	C12	1.523487
C9	H27	1.090279
C9	H26	1.098788
C10	H28	1.094457
C10	C14	1.521676
C10	H29	1.091168
C11	H31	1.090180
C11	H32	1.090791
C11	H30	1.085294
C12	H33	1.091584
C12	H35	1.090935
C12	H34	1.088061
C13	H36	1.091053
C13	H38	1.089726
C13	H37	1.086780
C14	H40	1.093487
C14	C16	1.521844
C14	H39	1.092461
C16	C17	1.508332
C16	H41	1.094754
C16	H42	1.095281
C17	C20	1.389828
C17	C21	1.394123
C18	H43	1.076028
C18	C22	1.360299
C19	H44	1.078648
C20	C23	1.388204
C20	H45	1.082084
C21	H46	1.083827
C21	C24	1.383080
C22	H47	1.078040
C23	C25	1.382403
C23	H48	1.081287
C24	C25	1.386801
C24	H49	1.081250

Total SCF energy

	Value	Units
Total Energy	-1513.49212334	Eh
Nuclear Repulsion	2380.60740291	Eh
Electronic Energy	-3894.09952625	Eh
One Electron Energy	-6797.77965263	Eh
Two Electron Energy	2903.68012638	Eh
Potential Energy	-3021.68646340	Eh
Kinetic Energy	1508.19434006	Eh
Virial Ratio	2.00351267
Dispersion correction	-0.028542530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.26584	-33.42248	1.84335
y	-0.00884	0.93057	0.92173
z	3.63119	-3.76746	-0.13627
μ [Debye]			5.24997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49212334	Eh
Final Single Point Energy	-1513.52066587
Nuclear Repulsion	2380.60740291	Eh
Dispersion correction	-0.028542530	Eh

Report data

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