oxpoconazole_CONF187_water

Title:	oxpoconazole_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211920
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_CONF187_water
Cl	-5.005004	1.131102	-2.368887
O	1.980145	1.518544	-0.578020
O	2.048409	-1.308336	2.455999
N	1.940352	-0.561750	0.311814
N	1.782007	-2.843407	0.806633
N	0.802180	-4.684788	0.104365
C	1.888202	0.886473	0.679339
C	2.154678	-0.717203	-1.153562
C	2.713628	0.675278	-1.433302
C	0.525147	1.224349	1.275906
C	3.061659	1.321677	1.550268
C	3.182014	-1.768365	-1.545574
C	0.849249	-0.911930	-1.918691
C	0.268230	2.713564	1.472572
C	1.941617	-1.499494	1.259927
C	-1.178792	2.990118	1.896435
C	-2.173715	2.548208	0.859434
C	2.681573	-3.859874	1.012508
C	0.665682	-3.399665	0.271473
C	-2.314162	3.256002	-0.332819
C	-2.936364	1.396808	1.030556
C	2.063238	-4.979727	0.552102
C	-3.180884	2.831268	-1.327617
C	-3.810051	0.953297	0.047235
C	-3.921579	1.676435	-1.127771
H	3.790590	0.716809	-1.223442
H	2.553434	0.988400	-2.464971
H	0.413614	0.713540	2.234135
H	-0.234523	0.809687	0.608658
H	4.013374	0.971504	1.148119
H	2.974565	0.967962	2.573001
H	3.097391	2.411193	1.578187
H	2.781365	-2.780043	-1.560750
H	4.059522	-1.745858	-0.898834
H	3.519023	-1.549654	-2.560492
H	0.103512	-0.161968	-1.654961
H	1.042653	-0.826524	-2.988705
H	0.416011	-1.895836	-1.753421
H	0.933528	3.117563	2.239163
H	0.478262	3.265094	0.553296
H	-1.289462	4.061143	2.080662
H	-1.385301	2.486593	2.844058
H	3.659978	-3.689406	1.428549
H	-0.228082	-2.827629	0.081928
H	-1.736454	4.158073	-0.495606
H	-2.847889	0.825144	1.946356
H	2.460066	-5.981476	0.518289
H	-3.274805	3.395532	-2.245503
H	-4.389946	0.053397	0.200542

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	1.735387
O2	C7	1.410290
O2	C9	1.407339
O3	C15	1.215950
N4	C7	1.495040
N4	C8	1.489103
N4	C15	1.333523
N5	C15	1.427254
N5	C18	1.372883
N5	C19	1.357203
N6	C22	1.370301
N6	C19	1.303111
C7	C10	1.525769
C7	C11	1.524769
C8	C9	1.526330
C8	C13	1.525610
C8	C12	1.521195
C9	H26	1.098004
C9	H27	1.089976
C10	C14	1.523957
C10	H29	1.092823
C10	H28	1.091590
C11	H30	1.090920
C11	H32	1.090459
C11	H31	1.085671
C12	H35	1.091544
C12	H34	1.090321
C12	H33	1.088229
C13	H37	1.090701
C13	H36	1.090009
C13	H38	1.087695
C14	C16	1.532976
C14	H39	1.092474
C14	H40	1.092413
C16	C17	1.503505
C16	H42	1.092782
C16	H41	1.092374
C17	C20	1.393616
C17	C21	1.391631
C18	C22	1.359552
C18	H43	1.076766
C19	H44	1.077946
C20	C23	1.386084
C20	H45	1.083503
C21	C24	1.388147
C21	H46	1.083198
C22	H47	1.078015
C23	C25	1.386437
C23	H48	1.081540
C24	C25	1.384199
C24	H49	1.081481

Solvation input


CPCM Dielectric	-0.03693028Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51100078	Eh
Nuclear Repulsion	2426.56687528	Eh
Electronic Energy	-3940.07787606	Eh
One Electron Energy	-6890.22346195	Eh
Two Electron Energy	2950.14558589	Eh
Potential Energy	-3021.67240543	Eh
Kinetic Energy	1508.16140465	Eh
Virial Ratio	2.00354710
Dispersion correction	-0.028895129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.34702	-24.46543	1.88160
y	5.35563	-3.57452	1.78111
z	5.13507	-5.87740	-0.74233
μ [Debye]			6.85051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51100078	Eh
Final Single Point Energy	-1513.53989591
CPCM Dielectric	-0.03693028	Eh
Nuclear Repulsion	2426.56687528	Eh
Dispersion correction	-0.028895129	Eh

Report data

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