propiconazole_RR_CONF22_water

Title:	propiconazole_RR_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434747
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF22_water
Cl	1.358064	0.378990	-1.904066
Cl	1.527970	-4.469204	0.258783
O	-1.794293	1.174077	1.214610
O	-0.797065	1.835125	-0.655927
N	1.684473	2.226123	0.839619
N	2.672325	1.361669	1.090049
N	3.334883	2.905043	-0.398068
C	-0.553976	1.205841	0.560254
C	-2.825407	1.123683	0.222361
C	-2.057896	1.356408	-1.087079
C	-3.593746	-0.183153	0.256746
C	0.372727	2.078220	1.410375
C	-0.008935	-0.216956	0.403545
C	-4.764976	-0.177047	-0.719221
C	0.825808	-0.652694	-0.622456
C	-0.328634	-1.143300	1.394588
C	-5.543623	-1.482445	-0.688808
C	1.294859	-1.959267	-0.675083
C	0.132680	-2.446385	1.373457
C	2.091381	3.127437	-0.054865
C	0.942022	-2.845026	0.324366
C	3.631505	1.807924	0.323302
H	-3.508239	1.954130	0.425445
H	-1.950568	0.428895	-1.663134
H	-2.513881	2.108561	-1.728075
H	-3.968193	-0.355373	1.269497
H	-2.921135	-1.013607	0.020714
H	0.476955	1.650051	2.405691
H	-0.070627	3.068250	1.514507
H	-4.406022	0.003309	-1.736972
H	-5.432778	0.655307	-0.480281
H	-0.966365	-0.843541	2.213971
H	-4.909031	-2.328172	-0.958093
H	-5.948632	-1.678718	0.305135
H	-6.380120	-1.463173	-1.387804
H	1.935088	-2.272602	-1.487442
H	-0.140544	-3.133777	2.161290
H	1.464120	3.930306	-0.407101
H	4.596283	1.326733	0.294209

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	1.729217
Cl2	C21	1.727886
O3	C8	1.402703
O3	C9	1.431885
O4	C10	1.415894
O4	C8	1.390750
N5	N6	1.336356
N5	C12	1.438164
N5	C20	1.333433
N6	C22	1.306549
N7	C22	1.346116
N7	C20	1.309024
C8	C13	1.531659
C8	C12	1.530532
C9	H23	1.094141
C9	C10	1.535535
C9	C11	1.516360
C10	H24	1.097105
C10	H25	1.088362
C11	H27	1.094427
C11	H26	1.093405
C11	C14	1.524575
C12	H28	1.088506
C12	H29	1.089755
C13	C16	1.393731
C13	C15	1.392602
C14	H30	1.094163
C14	C17	1.520289
C14	H31	1.093556
C15	C18	1.389213
C16	C19	1.382493
C16	H32	1.080715
C17	H33	1.091089
C17	H35	1.090272
C17	H34	1.091090
C18	H36	1.080740
C18	C21	1.381290
C19	C21	1.383669
C19	H37	1.080666
C20	H38	1.078019
C22	H39	1.078512

Solvation input


CPCM Dielectric	-0.02869102Eh
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	-1817.03313850	Eh
Nuclear Repulsion	2213.92727563	Eh
Electronic Energy	-4030.96041413	Eh
One Electron Energy	-6893.79277933	Eh
Two Electron Energy	2862.83236520	Eh
Potential Energy	-3628.98060605	Eh
Kinetic Energy	1811.94746755	Eh
Virial Ratio	2.00280674
Dispersion correction	-0.023036192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.71873	33.87965	-2.83908
y	7.82131	-7.63790	0.18342
z	2.86506	-2.39951	0.46556
μ [Debye]			7.32760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0331385	Eh
Final Single Point Energy	-1817.05617469
CPCM Dielectric	-0.02869102	Eh
Nuclear Repulsion	2213.92727563	Eh
Dispersion correction	-0.023036192	Eh

Report data

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