propiconazole_RR_CONF49_water

Title:	propiconazole_RR_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207121
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_CONF49_water
Cl	0.042802	-0.924522	2.211432
Cl	0.134970	-5.151139	-1.025704
O	-0.561315	1.351629	0.381724
O	0.453759	1.469064	-1.596592
N	1.899103	2.657818	0.569606
N	1.591369	3.157464	1.769349
N	1.987819	4.813275	0.307434
C	0.512009	0.845886	-0.344539
C	-1.621096	1.637296	-0.526791
C	-0.886704	1.855177	-1.857005
C	-2.666526	0.536476	-0.599267
C	1.841626	1.246442	0.301144
C	0.439893	-0.674366	-0.485815
C	-3.383993	0.266272	0.715300
C	0.208887	-1.524187	0.595195
C	0.609215	-1.265178	-1.733695
C	-4.401656	-0.856949	0.587467
C	0.112418	-2.897921	0.439193
C	0.521871	-2.634950	-1.919080
C	2.119762	3.654170	-0.289452
C	0.263900	-3.440406	-0.824840
C	1.663358	4.445119	1.561387
H	-2.091180	2.560103	-0.178748
H	-1.312736	1.249538	-2.661774
H	-0.893386	2.898741	-2.173222
H	-2.214106	-0.387961	-0.973531
H	-3.397480	0.842072	-1.355103
H	2.651335	0.975394	-0.375788
H	2.010898	0.720374	1.236540
H	-3.883654	1.179794	1.051580
H	-2.656867	0.009590	1.488503
H	0.808843	-0.643343	-2.594594
H	-5.149296	-0.633278	-0.175940
H	-3.919702	-1.796109	0.308575
H	-4.930817	-1.026136	1.525831
H	-0.076668	-3.531612	1.294266
H	0.651174	-3.059512	-2.904560
H	2.395057	3.496153	-1.319374
H	1.480741	5.153346	2.354170

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	1.731879
Cl2	C21	1.727303
O3	C9	1.424830
O3	C8	1.391136
O4	C10	1.419063
O4	C8	1.399779
N5	C12	1.437831
N5	N6	1.335563
N5	C20	1.333937
N6	C22	1.306325
N7	C22	1.346556
N7	C20	1.310422
C8	C12	1.531415
C8	C13	1.528504
C9	C10	1.535016
C9	C11	1.519862
C9	H23	1.092559
C10	H24	1.093597
C10	H25	1.090442
C11	C14	1.521794
C11	H26	1.095144
C11	H27	1.094975
C12	H28	1.089648
C12	H29	1.086447
C13	C15	1.394325
C13	C16	1.391019
C14	C17	1.521054
C14	H30	1.094197
C14	H31	1.091989
C15	C18	1.385925
C16	C19	1.385017
C16	H32	1.080591
C17	H34	1.091825
C17	H33	1.091689
C17	H35	1.090487
C18	C21	1.383841
C18	H36	1.080957
C19	C21	1.382993
C19	H37	1.080807
C20	H38	1.077727
C22	H39	1.078628

Solvation input


CPCM Dielectric	-0.02899295Eh
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	-1817.03442181	Eh
Nuclear Repulsion	2199.97939685	Eh
Electronic Energy	-4017.01381866	Eh
One Electron Energy	-6865.39853969	Eh
Two Electron Energy	2848.38472103	Eh
Potential Energy	-3628.97485452	Eh
Kinetic Energy	1811.94043271	Eh
Virial Ratio	2.00281134
Dispersion correction	-0.023044872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.64645	19.00553	-0.64093
y	15.72823	-16.78221	-1.05397
z	-6.77138	4.87819	-1.89319
μ [Debye]			5.74345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03442181	Eh
Final Single Point Energy	-1817.05746668
CPCM Dielectric	-0.02899295	Eh
Nuclear Repulsion	2199.97939685	Eh
Dispersion correction	-0.023044872	Eh

Report data

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