propiconazole_RR_CONF78_water

Title:	propiconazole_RR_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207104
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_RR_CONF78_water
Cl	-0.137274	-1.193973	2.105561
Cl	1.181125	-5.326512	-0.986421
O	-0.751356	0.963748	0.242411
O	0.431794	1.258555	-1.641289
N	1.454719	2.624955	0.660159
N	1.900451	3.573226	-0.168889
N	0.673940	4.481336	1.478135
C	0.455959	0.645529	-0.385129
C	-1.597856	1.671452	-0.662244
C	-0.931698	1.407799	-2.000744
C	-3.023836	1.182490	-0.554585
C	1.638444	1.222039	0.401962
C	0.610711	-0.868234	-0.508292
C	-3.636935	1.388702	0.824616
C	0.370050	-1.749118	0.545352
C	1.048690	-1.417186	-1.709247
C	-5.092771	0.953637	0.878713
C	0.541957	-3.118278	0.407243
C	1.225767	-2.780259	-1.876667
C	0.714495	3.179880	1.620619
C	0.966439	-3.621380	-0.809842
C	1.413414	4.660576	0.367310
H	-1.555709	2.742350	-0.422795
H	-1.318781	0.497881	-2.476011
H	-1.022583	2.235566	-2.702020
H	-3.067886	0.123924	-0.829949
H	-3.613398	1.723966	-1.301498
H	2.565328	1.083670	-0.152228
H	1.749469	0.708149	1.355505
H	-3.560153	2.444191	1.102237
H	-3.060942	0.831362	1.567005
H	1.259539	-0.768049	-2.547010
H	-5.517996	1.110011	1.870615
H	-5.702004	1.514156	0.167277
H	-5.199782	-0.105885	0.639273
H	0.346047	-3.778820	1.240154
H	1.562890	-3.171180	-2.826042
H	0.250999	2.609061	2.408679
H	1.603757	5.632255	-0.060180

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	1.731998
Cl2	C21	1.727642
O3	C9	1.426817
O3	C8	1.397383
O4	C10	1.417953
O4	C8	1.397971
N5	C12	1.438261
N5	N6	1.336120
N5	C20	1.333550
N6	C22	1.306539
N7	C22	1.346433
N7	C20	1.309860
C8	C12	1.533019
C8	C13	1.526629
C9	C10	1.518177
C9	C11	1.511322
C9	H23	1.098151
C10	H24	1.097116
C10	H25	1.088690
C11	C14	1.523355
C11	H27	1.094833
C11	H26	1.094682
C12	H29	1.088877
C12	H28	1.088755
C13	C15	1.394288
C13	C16	1.391211
C14	C17	1.520417
C14	H30	1.094087
C14	H31	1.092491
C15	C18	1.386804
C16	C19	1.384685
C16	H32	1.080594
C17	H34	1.091553
C17	H35	1.091499
C17	H33	1.090476
C18	C21	1.383688
C18	H36	1.080943
C19	C21	1.383059
C19	H37	1.080641
C20	H38	1.077823
C22	H39	1.078489

Solvation input


CPCM Dielectric	-0.02632719Eh
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	-1817.03578165	Eh
Nuclear Repulsion	2172.28000240	Eh
Electronic Energy	-3989.31578405	Eh
One Electron Energy	-6809.80002199	Eh
Two Electron Energy	2820.48423793	Eh
Potential Energy	-3628.97916313	Eh
Kinetic Energy	1811.94338148	Eh
Virial Ratio	2.00281046
Dispersion correction	-0.021854190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.17264	23.45778	-0.71486
y	23.21895	-24.24892	-1.02997
z	-4.30803	3.46248	-0.84555
μ [Debye]			3.84377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03578165	Eh
Final Single Point Energy	-1817.05763584
CPCM Dielectric	-0.02632719	Eh
Nuclear Repulsion	2172.2800024	Eh
Dispersion correction	-0.021854190	Eh

Report data

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