propiconazole_RR_CONF221_water

Title:	propiconazole_RR_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207142
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_CONF221_water
Cl	-0.188400	-0.947263	2.299993
Cl	0.441522	-5.217508	-0.822383
O	-0.705790	1.257529	0.426539
O	0.412905	1.394250	-1.513444
N	1.711465	2.702717	0.609198
N	1.191349	3.301589	1.684964
N	1.751524	4.823575	0.133191
C	0.430458	0.801901	-0.247007
C	-1.523339	2.023260	-0.454165
C	-0.935605	1.705099	-1.819023
C	-2.990057	1.677214	-0.275376
C	1.708755	1.272366	0.458259
C	0.419791	-0.720874	-0.357090
C	-3.328377	0.191438	-0.320687
C	0.151451	-1.565083	0.719053
C	0.715304	-1.321588	-1.577000
C	-4.824029	-0.046598	-0.175889
C	0.155014	-2.945474	0.586042
C	0.724670	-2.696677	-1.739915
C	2.024366	3.620371	-0.307277
C	0.439115	-3.498607	-0.650044
C	1.242781	4.564202	1.352917
H	-1.378695	3.088070	-0.231943
H	-1.432148	0.860914	-2.309062
H	-0.953403	2.556441	-2.496891
H	-3.545071	2.211638	-1.053350
H	-3.336390	2.093883	0.674355
H	2.580043	0.972959	-0.123258
H	1.801290	0.824514	1.444328
H	-2.797119	-0.329868	0.478137
H	-2.984535	-0.254196	-1.257636
H	0.943141	-0.703588	-2.433563
H	-5.383738	0.431924	-0.981586
H	-5.061496	-1.110673	-0.197719
H	-5.200272	0.353974	0.767443
H	-0.059304	-3.575733	1.437736
H	0.952653	-3.127761	-2.704410
H	2.466842	3.375835	-1.259004
H	0.904317	5.336899	2.025105

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	1.731061
Cl2	C21	1.727521
O3	C9	1.424910
O3	C8	1.397255
O4	C10	1.417210
O4	C8	1.398230
N5	C12	1.438295
N5	N6	1.336578
N5	C20	1.334137
N6	C22	1.306557
N7	C22	1.346783
N7	C20	1.310021
C8	C12	1.533878
C8	C13	1.526786
C9	C10	1.519702
C9	C11	1.517556
C9	H23	1.097326
C10	H24	1.095145
C10	H25	1.088396
C11	C14	1.524481
C11	H26	1.094940
C11	H27	1.093411
C12	H28	1.089472
C12	H29	1.086953
C13	C15	1.393836
C13	C16	1.391534
C14	C17	1.521382
C14	H31	1.093019
C14	H30	1.091840
C15	C18	1.386789
C16	C19	1.384738
C16	H32	1.080525
C17	H35	1.091738
C17	H33	1.091515
C17	H34	1.090469
C18	C21	1.383683
C18	H36	1.080991
C19	C21	1.382914
C19	H37	1.080768
C20	H38	1.077667
C22	H39	1.078636

Solvation input


CPCM Dielectric	-0.02819396Eh
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	-1817.03446380	Eh
Nuclear Repulsion	2190.97746415	Eh
Electronic Energy	-4008.01192794	Eh
One Electron Energy	-6847.48160711	Eh
Two Electron Energy	2839.46967916	Eh
Potential Energy	-3628.97441129	Eh
Kinetic Energy	1811.93994749	Eh
Virial Ratio	2.00281164
Dispersion correction	-0.022816820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.62195	20.29394	-0.32801
y	19.58627	-20.44323	-0.85696
z	-9.81453	8.05694	-1.75759
μ [Debye]			5.03962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0344638	Eh
Final Single Point Energy	-1817.05728062
CPCM Dielectric	-0.02819396	Eh
Nuclear Repulsion	2190.97746415	Eh
Dispersion correction	-0.022816820	Eh

Report data

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