propiconazole_RR_CONF200_water

Title:	propiconazole_RR_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207151
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_CONF200_water
Cl	0.513697	-1.071872	2.323357
Cl	0.486647	-5.242251	-0.986646
O	-0.527157	1.164174	0.707075
O	0.022374	1.376409	-1.430057
N	1.806818	2.695004	0.357736
N	1.661503	3.215467	1.578841
N	1.715536	4.841614	0.033602
C	0.410442	0.760132	-0.238437
C	-1.783279	1.343756	0.055530
C	-1.395640	1.414444	-1.433291
C	-2.763201	0.234540	0.413363
C	1.801287	1.274476	0.131870
C	0.442923	-0.761215	-0.394529
C	-4.220851	0.589494	0.133994
C	0.472751	-1.638377	0.688540
C	0.458630	-1.323528	-1.667344
C	-4.569349	0.810897	-1.331175
C	0.486678	-3.014101	0.516340
C	0.471056	-2.693222	-1.869925
C	1.826930	3.673033	-0.548080
C	0.478679	-3.528876	-0.767853
C	1.618646	4.497116	1.331284
H	-2.182948	2.302139	0.400014
H	-1.802014	0.571606	-2.001180
H	-1.711198	2.339183	-1.914756
H	-2.658909	0.025949	1.480687
H	-2.496648	-0.688583	-0.112298
H	2.494287	1.037483	-0.674843
H	2.170103	0.788343	1.031749
H	-4.487245	1.481413	0.708576
H	-4.844010	-0.216881	0.526331
H	0.457298	-0.679264	-2.535121
H	-4.291546	-0.048311	-1.944258
H	-5.642326	0.963640	-1.452477
H	-4.077770	1.690811	-1.749059
H	0.503442	-3.670497	1.375006
H	0.474018	-3.093930	-2.873577
H	1.942677	3.495846	-1.604511
H	1.516073	5.220074	2.124924

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	1.730674
Cl2	C21	1.727307
O3	C9	1.426395
O3	C8	1.391522
O4	C10	1.418528
O4	C8	1.396550
N5	C12	1.438383
N5	N6	1.335326
N5	C20	1.333210
N6	C22	1.306042
N7	C22	1.346122
N7	C20	1.310093
C8	C13	1.529679
C8	C12	1.528439
C9	C10	1.540081
C9	C11	1.522712
C9	H23	1.094030
C10	H24	1.094538
C10	H25	1.089278
C11	C14	1.526035
C11	H27	1.095229
C11	H26	1.092505
C12	H28	1.089587
C12	H29	1.087259
C13	C15	1.394038
C13	C16	1.391582
C14	C17	1.522232
C14	H30	1.093906
C14	H31	1.092015
C15	C18	1.386529
C16	C19	1.384650
C16	H32	1.080794
C17	H33	1.091459
C17	H35	1.091112
C17	H34	1.090561
C18	C21	1.383549
C18	H36	1.080946
C19	C21	1.383090
C19	H37	1.080691
C20	H38	1.077422
C22	H39	1.078450

Solvation input


CPCM Dielectric	-0.02944544Eh
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	-1817.03291170	Eh
Nuclear Repulsion	2180.59492673	Eh
Electronic Energy	-3997.62783843	Eh
One Electron Energy	-6826.52185407	Eh
Two Electron Energy	2828.89401565	Eh
Potential Energy	-3628.97700849	Eh
Kinetic Energy	1811.94409679	Eh
Virial Ratio	2.00280848
Dispersion correction	-0.022415640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.43226	23.50322	-0.92905
y	19.42952	-20.69082	-1.26130
z	-10.21816	8.52464	-1.69353
μ [Debye]			5.86381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0329117	Eh
Final Single Point Energy	-1817.05532734
CPCM Dielectric	-0.02944544	Eh
Nuclear Repulsion	2180.59492673	Eh
Dispersion correction	-0.022415640	Eh

Report data

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