propiconazole_RS_CONF29_water

Title:	propiconazole_RS_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206922
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF29_water
Cl	1.613623	1.781297	1.954160
Cl	4.457492	-0.526778	-1.914181
O	-1.810677	-0.647290	0.315009
O	-0.873145	0.203105	2.158367
N	-1.344900	1.927505	-1.033889
N	-0.307108	2.582739	-1.562563
N	-1.588124	1.703698	-3.181900
C	-0.901371	0.309972	0.760880
C	-1.732799	-1.749931	1.216004
C	-1.425559	-1.051013	2.537473
C	-3.030020	-2.526474	1.191458
C	-1.443757	1.694462	0.384886
C	0.477762	0.075749	0.144747
C	-3.005570	-3.714289	2.146865
C	1.635031	0.702285	0.600373
C	0.595759	-0.731613	-0.982709
C	-4.302212	-4.507242	2.105864
C	2.861228	0.519709	-0.020591
C	1.805592	-0.931534	-1.625336
C	-2.086801	1.399357	-2.008914
C	2.933060	-0.300633	-1.132196
C	-0.501507	2.423939	-2.844452
H	-0.901584	-2.406799	0.928363
H	-2.331521	-0.882125	3.128067
H	-0.711818	-1.606908	3.146777
H	-3.214861	-2.884486	0.174895
H	-3.855277	-1.856415	1.452639
H	-0.886400	2.478384	0.890892
H	-2.486594	1.768889	0.692982
H	-2.827811	-3.368664	3.169523
H	-2.166343	-4.368624	1.894886
H	-0.280201	-1.223111	-1.381957
H	-5.154856	-3.886207	2.385921
H	-4.495460	-4.900164	1.106160
H	-4.272138	-5.353490	2.792625
H	3.743275	1.017830	0.356709
H	1.858538	-1.567711	-2.497424
H	-2.981598	0.826710	-1.825509
H	0.168308	2.853342	-3.572778

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	C15	1.731319
Cl2	C21	1.728159
O3	C9	1.426069
O3	C8	1.393553
O4	C10	1.421863
O4	C8	1.401851
N5	C12	1.441182
N5	N6	1.336353
N5	C20	1.334178
N6	C22	1.306234
N7	C22	1.346609
N7	C20	1.310419
C8	C12	1.533743
C8	C13	1.528558
C9	C10	1.526160
C9	C11	1.512086
C9	H23	1.097785
C10	H24	1.094574
C10	H25	1.090732
C11	C14	1.524567
C11	H27	1.094643
C11	H26	1.093499
C12	H29	1.089941
C12	H28	1.086841
C13	C15	1.392628
C13	C16	1.391730
C14	C17	1.520439
C14	H30	1.094022
C14	H31	1.093595
C15	C18	1.386539
C16	C19	1.384425
C16	H32	1.080868
C17	H34	1.091394
C17	H33	1.091384
C17	H35	1.090266
C18	C21	1.383397
C18	H36	1.080966
C19	C21	1.382898
C19	H37	1.080769
C20	H38	1.078065
C22	H39	1.078656

Solvation input


CPCM Dielectric	-0.02709061Eh
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	-1817.03474581	Eh
Nuclear Repulsion	2179.97438199	Eh
Electronic Energy	-3997.00912780	Eh
One Electron Energy	-6825.59674017	Eh
Two Electron Energy	2828.58761237	Eh
Potential Energy	-3628.96608264	Eh
Kinetic Energy	1811.93133682	Eh
Virial Ratio	2.00281656
Dispersion correction	-0.022099768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.03369	35.62121	-1.41248
y	-25.37427	23.54521	-1.82907
z	11.89423	-10.45031	1.44392
μ [Debye]			6.92633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03474581	Eh
Final Single Point Energy	-1817.05684558
CPCM Dielectric	-0.02709061	Eh
Nuclear Repulsion	2179.97438199	Eh
Dispersion correction	-0.022099768	Eh

Report data

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