propiconazole_RS_CONF281_water

Title:	propiconazole_RS_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206927
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_CONF281_water
Cl	0.736296	-0.931375	-2.195789
Cl	5.546725	-0.746021	0.078526
O	-1.176140	-0.443859	-0.029324
O	-0.671328	0.951666	1.654565
N	-1.998935	2.200701	-0.503943
N	-2.915992	1.707766	-1.340000
N	-3.894917	2.941861	0.258432
C	-0.342192	0.602593	0.332519
C	-1.631109	-1.092135	1.149676
C	-1.650657	0.051809	2.150217
C	-2.985428	-1.714911	0.893628
C	-0.615744	1.811758	-0.572704
C	1.135457	0.227345	0.253232
C	-2.982034	-2.837715	-0.139436
C	1.688745	-0.447487	-0.834461
C	2.002070	0.602757	1.276018
C	-2.223898	-4.080321	0.303741
C	3.040594	-0.754320	-0.893433
C	3.355518	0.314267	1.240566
C	-2.598597	2.919711	0.447366
C	3.862575	-0.369428	0.150303
C	-4.028402	2.181427	-0.845843
H	-0.904105	-1.852139	1.464131
H	-2.629093	0.543465	2.187466
H	-1.382372	-0.264272	3.158396
H	-3.672420	-0.922864	0.579584
H	-3.364395	-2.096301	1.846888
H	-0.371547	1.594604	-1.610006
H	0.004872	2.649143	-0.255798
H	-2.569480	-2.468145	-1.081183
H	-4.018843	-3.109368	-0.350038
H	1.616098	1.137683	2.131314
H	-1.162300	-3.884211	0.461291
H	-2.626685	-4.477608	1.237539
H	-2.295289	-4.869597	-0.445514
H	3.441800	-1.285236	-1.745361
H	3.998233	0.620753	2.053755
H	-2.059323	3.423472	1.233028
H	-4.982143	1.978246	-1.306877

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	1.730468
Cl2	C21	1.727233
O3	C9	1.420317
O3	C8	1.386168
O4	C10	1.419330
O4	C8	1.406410
N5	C12	1.438479
N5	N6	1.335279
N5	C20	1.334750
N6	C22	1.306140
N7	C22	1.347405
N7	C20	1.310203
C8	C12	1.535037
C8	C13	1.526612
C9	C10	1.519892
C9	C11	1.512478
C9	H23	1.097735
C10	H24	1.095651
C10	H25	1.090096
C11	C14	1.525753
C11	H26	1.094495
C11	H27	1.094431
C12	H29	1.089407
C12	H28	1.087558
C13	C15	1.394490
C13	C16	1.392136
C14	C17	1.521593
C14	H30	1.092552
C14	H31	1.092301
C15	C18	1.387487
C16	C19	1.384307
C16	H32	1.080116
C17	H34	1.091812
C17	H33	1.090996
C17	H35	1.090613
C18	C21	1.383177
C18	H36	1.081027
C19	C21	1.383192
C19	H37	1.080876
C20	H38	1.077894
C22	H39	1.078637

Solvation input


CPCM Dielectric	-0.02594183Eh
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	-1817.03382828	Eh
Nuclear Repulsion	2181.71354643	Eh
Electronic Energy	-3998.74737471	Eh
One Electron Energy	-6828.91626812	Eh
Two Electron Energy	2830.16889341	Eh
Potential Energy	-3628.97863434	Eh
Kinetic Energy	1811.94480606	Eh
Virial Ratio	2.00280860
Dispersion correction	-0.022380682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.02315	30.90161	0.87846
y	-10.17139	9.83982	-0.33157
z	11.92760	-10.48355	1.44405
μ [Debye]			4.37818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03382828	Eh
Final Single Point Energy	-1817.05620896
CPCM Dielectric	-0.02594183	Eh
Nuclear Repulsion	2181.71354643	Eh
Dispersion correction	-0.022380682	Eh

Report data

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