propiconazole_RR_CONF51_water

Title:	propiconazole_RR_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207118
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_CONF51_water
Cl	0.027210	-0.947059	2.166143
Cl	0.223796	-5.155444	-1.090522
O	-0.560994	1.332933	0.352937
O	0.455885	1.472765	-1.618224
N	1.869675	2.658689	0.591059
N	1.598479	3.110692	1.818479
N	1.880703	4.823027	0.395484
C	0.521519	0.842449	-0.371476
C	-1.624016	1.606917	-0.557172
C	-0.910475	1.710072	-1.914288
C	-2.708888	0.545025	-0.540382
C	1.842167	1.253764	0.282729
C	0.464312	-0.678125	-0.521695
C	-3.418006	0.395146	0.797655
C	0.225473	-1.536833	0.550570
C	0.659277	-1.259973	-1.770109
C	-4.479097	-0.693916	0.761275
C	0.148970	-2.910893	0.385775
C	0.591155	-2.629666	-1.964599
C	2.022282	3.687489	-0.243568
C	0.326994	-3.444289	-0.878712
C	1.622960	4.405603	1.649206
H	-2.051585	2.568311	-0.261196
H	-1.289027	0.969787	-2.626534
H	-1.000645	2.697565	-2.365878
H	-2.290593	-0.418186	-0.851522
H	-3.438197	0.820501	-1.309691
H	2.658712	1.014645	-0.398026
H	2.018841	0.708906	1.206158
H	-3.877186	1.348749	1.075076
H	-2.688733	0.163979	1.577048
H	0.866069	-0.631971	-2.625012
H	-4.037500	-1.666423	0.534873
H	-4.994705	-0.782856	1.718101
H	-5.233639	-0.491132	-0.001269
H	-0.045620	-3.551835	1.234330
H	0.740481	-3.046414	-2.950578
H	2.257377	3.570376	-1.288858
H	1.450606	5.083047	2.470852

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	1.731247
Cl2	C21	1.727300
O3	C9	1.425967
O3	C8	1.391827
O4	C10	1.418065
O4	C8	1.398566
N5	C12	1.438624
N5	N6	1.335820
N5	C20	1.333537
N6	C22	1.306157
N7	C22	1.346289
N7	C20	1.310679
C8	C12	1.530123
C8	C13	1.529047
C9	C10	1.536732
C9	C11	1.518171
C9	H23	1.093021
C10	H24	1.094814
C10	H25	1.089590
C11	C14	1.521728
C11	H27	1.095269
C11	H26	1.095242
C12	H28	1.089656
C12	H29	1.086649
C13	C15	1.394337
C13	C16	1.391077
C14	C17	1.520952
C14	H30	1.094151
C14	H31	1.092122
C15	C18	1.386020
C16	C19	1.385109
C16	H32	1.080744
C17	H33	1.091804
C17	H35	1.091755
C17	H34	1.090540
C18	C21	1.383883
C18	H36	1.081072
C19	C21	1.382947
C19	H37	1.080801
C20	H38	1.077783
C22	H39	1.078767

Solvation input


CPCM Dielectric	-0.02927178Eh
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	-1817.03488898	Eh
Nuclear Repulsion	2197.01280209	Eh
Electronic Energy	-4014.04769107	Eh
One Electron Energy	-6859.44033353	Eh
Two Electron Energy	2845.39264246	Eh
Potential Energy	-3628.97475877	Eh
Kinetic Energy	1811.93986978	Eh
Virial Ratio	2.00281191
Dispersion correction	-0.022832774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.13915	19.52595	-0.61320
y	16.09776	-17.18632	-1.08856
z	-6.01684	4.04631	-1.97054
μ [Debye]			5.93062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03488898	Eh
Final Single Point Energy	-1817.05772176
CPCM Dielectric	-0.02927178	Eh
Nuclear Repulsion	2197.01280209	Eh
Dispersion correction	-0.022832774	Eh

Report data

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