propiconazole_RR_CONF120_water

Title:	propiconazole_RR_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207199
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_CONF120_water
Cl	-0.340017	-1.224858	2.067719
Cl	0.941074	-5.346073	-1.052392
O	-0.799714	0.988285	0.194345
O	0.512090	1.271451	-1.600198
N	1.451211	2.585883	0.734433
N	2.071279	3.485162	-0.034489
N	0.698632	4.506596	1.418308
C	0.436169	0.639531	-0.357238
C	-1.598191	1.660351	-0.779030
C	-0.818722	1.418457	-2.061949
C	-3.015166	1.127537	-0.823276
C	1.577595	1.169687	0.516949
C	0.550210	-0.877034	-0.498366
C	-3.904264	1.521936	0.351786
C	0.218715	-1.767964	0.521716
C	1.030582	-1.420313	-1.685905
C	-3.515118	0.917096	1.693524
C	0.336963	-3.140374	0.360276
C	1.155965	-2.786137	-1.875927
C	0.630744	3.208425	1.581965
C	0.800777	-3.636883	-0.844989
C	1.594773	4.613992	0.418817
H	-1.612507	2.731692	-0.539805
H	-1.162634	0.513958	-2.578878
H	-0.861430	2.254512	-2.757632
H	-2.984677	0.038668	-0.930661
H	-3.467501	1.513912	-1.742163
H	2.537877	0.974173	0.043520
H	1.581522	0.667474	1.482491
H	-4.927087	1.220024	0.112989
H	-3.927287	2.612989	0.432398
H	1.314255	-0.763249	-2.495653
H	-2.554765	1.284416	2.051931
H	-4.262502	1.156274	2.451575
H	-3.443179	-0.169858	1.631963
H	0.069345	-3.808718	1.166672
H	1.525373	-3.172452	-2.815267
H	0.026065	2.686926	2.306092
H	1.910686	5.562013	0.012814

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	1.731263
Cl2	C21	1.727434
O3	C9	1.427129
O3	C8	1.397598
O4	C10	1.416293
O4	C8	1.396437
N5	C12	1.438361
N5	N6	1.335825
N5	C20	1.333805
N6	C22	1.306446
N7	C22	1.346694
N7	C20	1.310206
C8	C12	1.532358
C8	C13	1.527381
C9	C10	1.520515
C9	C11	1.514486
C9	H23	1.097818
C10	H24	1.097091
C10	H25	1.088479
C11	C14	1.525391
C11	H27	1.094644
C11	H26	1.094576
C12	H29	1.088350
C12	H28	1.088348
C13	C15	1.394350
C13	C16	1.391459
C14	C17	1.522343
C14	H31	1.094269
C14	H30	1.092859
C15	C18	1.386923
C16	C19	1.384668
C16	H32	1.080692
C17	H35	1.091070
C17	H34	1.091068
C17	H33	1.088879
C18	C21	1.383585
C18	H36	1.081008
C19	C21	1.383026
C19	H37	1.080769
C20	H38	1.077941
C22	H39	1.078602

Solvation input


CPCM Dielectric	-0.02592733Eh
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	-1817.03357512	Eh
Nuclear Repulsion	2194.00750290	Eh
Electronic Energy	-4011.04107802	Eh
One Electron Energy	-6853.17746246	Eh
Two Electron Energy	2842.13638444	Eh
Potential Energy	-3628.97599579	Eh
Kinetic Energy	1811.94242067	Eh
Virial Ratio	2.00280978
Dispersion correction	-0.023044278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.81991	19.01583	-0.80408
y	23.32277	-24.37179	-1.04902
z	-3.37329	2.44083	-0.93246
μ [Debye]			4.11149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03357512	Eh
Final Single Point Energy	-1817.0566194
CPCM Dielectric	-0.02592733	Eh
Nuclear Repulsion	2194.0075029	Eh
Dispersion correction	-0.023044278	Eh

Report data

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