oxpoconazole_CONF48_gas

Title:	oxpoconazole_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212263
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_CONF48_gas
Cl	-4.407854	1.218044	-2.609047
O	1.525287	1.401836	-0.672262
O	2.016719	-1.238936	2.452050
N	1.681575	-0.624294	0.290565
N	1.894721	-2.886980	0.900928
N	1.403680	-5.033662	1.007671
C	1.773177	0.834931	0.587206
C	1.056198	-0.837437	-1.039941
C	0.570444	0.594617	-1.301584
C	0.691510	1.270236	1.591547
C	3.168216	1.248737	1.015461
C	2.069898	-1.223226	-2.115853
C	-0.128421	-1.794650	-1.034817
C	0.481457	2.784992	1.653622
C	1.868909	-1.513734	1.285966
C	-0.979282	3.153333	1.947241
C	-1.894795	2.707209	0.840882
C	2.798746	-3.534943	0.094097
C	1.098953	-3.850399	1.443993
C	-1.865870	3.343994	-0.397682
C	-2.736853	1.609963	0.987764
C	2.470648	-4.853875	0.175133
C	-2.636977	2.899255	-1.458185
C	-3.513627	1.145044	-0.064003
C	-3.454462	1.792359	-1.286220
H	0.548025	0.835850	-2.364575
H	-0.438778	0.755329	-0.899145
H	0.938607	0.885693	2.578890
H	-0.245134	0.781657	1.310933
H	3.907199	0.922822	0.283975
H	3.422878	0.830698	1.986011
H	3.224597	2.334933	1.090029
H	1.595768	-1.174429	-3.097369
H	2.433601	-2.239747	-1.991901
H	2.920538	-0.541629	-2.121416
H	-0.691227	-1.660969	-1.960465
H	0.166168	-2.841188	-0.989616
H	-0.808582	-1.583715	-0.208587
H	1.119094	3.224411	2.424258
H	0.772075	3.253606	0.711417
H	-1.056415	4.235508	2.079069
H	-1.292686	2.704768	2.893378
H	3.603362	-3.020461	-0.399980
H	0.308055	-3.611349	2.137817
H	-1.221393	4.202881	-0.542780
H	-2.787555	1.099406	1.942171
H	2.955632	-5.684791	-0.311554
H	-2.602604	3.406836	-2.412387
H	-4.159345	0.287784	0.068493

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	1.728776
O2	C7	1.403243
O2	C9	1.399776
O3	C15	1.207110
N4	C7	1.491886
N4	C8	1.485521
N4	C15	1.347969
N5	C15	1.426438
N5	C18	1.374079
N5	C19	1.362477
N6	C22	1.365234
N6	C19	1.297439
C7	C10	1.538894
C7	C11	1.516829
C8	C9	1.534664
C8	C12	1.527746
C8	C13	1.523025
C9	H27	1.098324
C9	H26	1.090250
C10	C14	1.530510
C10	H29	1.093049
C10	H28	1.088015
C11	H32	1.090211
C11	H30	1.089673
C11	H31	1.087004
C12	H33	1.091125
C12	H35	1.090043
C12	H34	1.086719
C13	H36	1.091534
C13	H38	1.090765
C13	H37	1.088149
C14	C16	1.534811
C14	H39	1.092497
C14	H40	1.091700
C16	C17	1.503736
C16	H42	1.092981
C16	H41	1.092900
C17	C20	1.392973
C17	C21	1.390894
C18	C22	1.361542
C18	H43	1.075272
C19	H44	1.078914
C20	C23	1.384581
C20	H45	1.083555
C21	C24	1.387711
C21	H46	1.083574
C22	H47	1.078191
C23	C25	1.386749
C23	H48	1.081352
C24	C25	1.384316
C24	H49	1.081389

Total SCF energy

	Value	Units
Total Energy	-1513.49178221	Eh
Nuclear Repulsion	2478.89316480	Eh
Electronic Energy	-3992.38494701	Eh
One Electron Energy	-6994.43494508	Eh
Two Electron Energy	3002.04999807	Eh
Potential Energy	-3021.69003387	Eh
Kinetic Energy	1508.19825166	Eh
Virial Ratio	2.00350984
Dispersion correction	-0.031332221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.24294	-18.10707	0.13587
y	5.09401	-3.62473	1.46928
z	5.36826	-6.08210	-0.71385
μ [Debye]			4.16640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49178221	Eh
Final Single Point Energy	-1513.52311443
Nuclear Repulsion	2478.8931648	Eh
Dispersion correction	-0.031332221	Eh

Report data

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