propiconazole_RS_CONF134_water

Title:	propiconazole_RS_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206974
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_CONF134_water
Cl	1.636276	2.161946	1.294146
Cl	5.600779	-0.976105	-0.374719
O	-1.047814	-0.948785	-0.586386
O	-0.788309	0.455528	1.129324
N	-2.061642	1.629982	-1.138424
N	-2.854394	1.120064	-2.085078
N	-4.063565	2.266991	-0.581805
C	-0.334410	0.176424	-0.158327
C	-1.669024	-1.583931	0.536086
C	-1.094721	-0.799802	1.711798
C	-3.182528	-1.492718	0.417329
C	-0.652007	1.349574	-1.089832
C	1.169504	-0.101274	-0.178188
C	-3.922740	-2.362329	1.430815
C	2.104896	0.733247	0.433123
C	1.659352	-1.212179	-0.857889
C	-3.803084	-3.857067	1.167601
C	3.465787	0.472470	0.378612
C	3.012353	-1.498630	-0.927329
C	-2.796587	2.296853	-0.247310
C	3.906553	-0.647509	-0.303740
C	-4.036486	1.530555	-1.709228
H	-1.343583	-2.626697	0.563025
H	-1.803410	-0.642532	2.524390
H	-0.197185	-1.274680	2.122102
H	-3.479737	-1.785515	-0.593361
H	-3.487704	-0.449742	0.543582
H	-0.314897	1.117823	-2.098179
H	-0.125910	2.247302	-0.770822
H	-4.978267	-2.082756	1.412322
H	-3.576399	-2.137384	2.444358
H	0.968715	-1.880668	-1.350885
H	-4.161068	-4.109006	0.167615
H	-2.775490	-4.214126	1.248068
H	-4.397122	-4.428108	1.881941
H	4.167653	1.136793	0.863001
H	3.355674	-2.373078	-1.461602
H	-2.374370	2.802682	0.605921
H	-4.921526	1.295386	-2.279367

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	1.732670
Cl2	C21	1.727257
O3	C9	1.431522
O3	C8	1.399384
O4	C10	1.417398
O4	C8	1.393545
N5	C12	1.438075
N5	N6	1.335899
N5	C20	1.333771
N6	C22	1.306563
N7	C22	1.346905
N7	C20	1.310730
C8	C12	1.531290
C8	C13	1.529467
C9	C10	1.525445
C9	C11	1.520894
C9	H23	1.092702
C10	H25	1.095185
C10	H24	1.089624
C11	C14	1.526857
C11	H27	1.094016
C11	H26	1.093416
C12	H29	1.088329
C12	H28	1.088171
C13	C15	1.394663
C13	C16	1.391422
C14	C17	1.522446
C14	H31	1.094450
C14	H30	1.092081
C15	C18	1.386723
C16	C19	1.384734
C16	H32	1.080232
C17	H33	1.091603
C17	H34	1.090832
C17	H35	1.090528
C18	C21	1.383558
C18	H36	1.081006
C19	C21	1.383063
C19	H37	1.080730
C20	H38	1.078023
C22	H39	1.078730

Solvation input


CPCM Dielectric	-0.02706310Eh
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	-1817.03465717	Eh
Nuclear Repulsion	2164.49172646	Eh
Electronic Energy	-3981.52638363	Eh
One Electron Energy	-6794.28500000	Eh
Two Electron Energy	2812.75861638	Eh
Potential Energy	-3628.96054973	Eh
Kinetic Energy	1811.92589255	Eh
Virial Ratio	2.00281952
Dispersion correction	-0.022336944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.32099	38.19038	0.86940
y	-19.80831	18.63367	-1.17464
z	4.17241	-3.41773	0.75468
μ [Debye]			4.18059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03465717	Eh
Final Single Point Energy	-1817.05699411
CPCM Dielectric	-0.0270631	Eh
Nuclear Repulsion	2164.49172646	Eh
Dispersion correction	-0.022336944	Eh

Report data

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