propiconazole_RS_CONF10_water

Title:	propiconazole_RS_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206990
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_CONF10_water
Cl	0.942564	-1.447106	-2.199636
Cl	4.901538	1.299028	0.070802
O	-1.121789	-1.728084	-0.108425
O	-1.483417	-0.056654	1.339373
N	-1.334876	1.834387	-0.930569
N	-0.398959	2.353225	-1.730064
N	-1.063146	3.867871	-0.213752
C	-0.913187	-0.357827	0.100482
C	-1.604040	-2.331747	1.095460
C	-1.371134	-1.234449	2.124044
C	-3.058317	-2.740864	0.935092
C	-1.668212	0.432825	-0.975841
C	0.573598	-0.007308	0.094287
C	-3.567124	-3.579474	2.100430
C	1.456363	-0.432615	-0.895209
C	1.077212	0.850453	1.067454
C	-5.020908	-3.987398	1.921883
C	2.787133	-0.043561	-0.907171
C	2.399472	1.260078	1.079025
C	-1.708436	2.742589	-0.027713
C	3.246252	0.803009	0.085861
C	-0.276453	3.567262	-1.264318
H	-0.989917	-3.210895	1.309160
H	-2.119985	-1.196761	2.914017
H	-0.381743	-1.311325	2.586940
H	-3.159158	-3.316154	0.010134
H	-3.682881	-1.848172	0.819316
H	-2.741325	0.309166	-0.829091
H	-1.421283	0.065220	-1.968235
H	-3.461789	-3.025825	3.037910
H	-2.944383	-4.472781	2.204023
H	0.423574	1.219722	1.844982
H	-5.671819	-3.113793	1.855062
H	-5.160193	-4.570835	1.010096
H	-5.369833	-4.594388	2.757693
H	3.450197	-0.392109	-1.686417
H	2.754212	1.927502	1.851466
H	-2.456710	2.553199	0.724823
H	0.407659	4.273771	-1.707176

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	1.730523
Cl2	C21	1.728072
O3	C9	1.430494
O3	C8	1.401699
O4	C10	1.419689
O4	C8	1.396681
N5	C12	1.441367
N5	N6	1.335787
N5	C20	1.333989
N6	C22	1.306068
N7	C22	1.346455
N7	C20	1.310446
C8	C12	1.534166
C8	C13	1.527557
C9	C10	1.521937
C9	C11	1.519216
C9	H23	1.093488
C10	H25	1.095024
C10	H24	1.089154
C11	C14	1.523208
C11	H27	1.095620
C11	H26	1.093926
C12	H28	1.090137
C12	H29	1.086717
C13	C15	1.392574
C13	C16	1.391558
C14	C17	1.520450
C14	H31	1.093863
C14	H30	1.093843
C15	C18	1.386526
C16	C19	1.384304
C16	H32	1.080811
C17	H33	1.091483
C17	H34	1.091400
C17	H35	1.090304
C18	C21	1.383323
C18	H36	1.080909
C19	C21	1.382868
C19	H37	1.080722
C20	H38	1.078004
C22	H39	1.078558

Solvation input


CPCM Dielectric	-0.02744595Eh
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	-1817.03417103	Eh
Nuclear Repulsion	2180.70034897	Eh
Electronic Energy	-3997.73452001	Eh
One Electron Energy	-6827.15473909	Eh
Two Electron Energy	2829.42021909	Eh
Potential Energy	-3628.97402746	Eh
Kinetic Energy	1811.93985643	Eh
Virial Ratio	2.00281153
Dispersion correction	-0.022258674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.47820	37.09614	-1.38206
y	-19.10641	17.38716	-1.71925
z	18.58687	-16.91720	1.66966
μ [Debye]			7.03196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03417103	Eh
Final Single Point Energy	-1817.05642971
CPCM Dielectric	-0.02744595	Eh
Nuclear Repulsion	2180.70034897	Eh
Dispersion correction	-0.022258674	Eh

Report data

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