propiconazole_RR_CONF84_water

Title:	propiconazole_RR_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207099
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_CONF84_water
Cl	2.149405	-0.558922	-2.092664
Cl	1.151267	-5.457914	-0.257167
O	-0.867635	0.735928	1.008053
O	-0.089233	1.099450	-1.069311
N	1.246345	2.587370	0.926316
N	0.762139	3.088987	2.067749
N	0.885833	4.688312	0.497147
C	0.219841	0.502557	0.156578
C	-1.880157	1.466216	0.317536
C	-1.496852	1.238104	-1.133808
C	-3.257327	0.964754	0.694964
C	1.468663	1.178619	0.742142
C	0.453839	-0.999085	0.014939
C	-4.353980	1.768793	0.004202
C	1.302056	-1.546578	-0.947173
C	-0.166617	-1.883898	0.891531
C	-5.748829	1.298081	0.383897
C	1.520450	-2.912605	-1.039580
C	0.033561	-3.252458	0.822558
C	1.298894	3.547778	0.002149
C	0.879726	-3.755241	-0.148562
C	0.568153	4.344000	1.759726
H	-1.792704	2.530571	0.574280
H	-1.967433	0.332100	-1.536598
H	-1.732903	2.076115	-1.787161
H	-3.383941	1.036091	1.778729
H	-3.342524	-0.094328	0.430588
H	2.328188	1.042617	0.088996
H	1.713117	0.736497	1.705677
H	-4.237112	1.703932	-1.081611
H	-4.241853	2.826068	0.261098
H	-0.829256	-1.502814	1.654235
H	-5.912494	1.368961	1.460437
H	-6.514900	1.899586	-0.106166
H	-5.909864	0.258883	0.092622
H	2.182573	-3.308219	-1.796747
H	-0.467541	-3.908363	1.520028
H	1.661948	3.381495	-0.999035
H	0.188946	5.046865	2.484698

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	1.733671
Cl2	C21	1.727607
O3	C9	1.426652
O3	C8	1.400741
O4	C10	1.415901
O4	C8	1.398074
N5	C12	1.438028
N5	N6	1.337514
N5	C20	1.333878
N6	C22	1.306739
N7	C22	1.346691
N7	C20	1.310137
C8	C12	1.536067
C8	C13	1.526350
C9	C10	1.518340
C9	C11	1.513444
C9	H23	1.098370
C10	H24	1.097511
C10	H25	1.088509
C11	C14	1.525214
C11	H27	1.094901
C11	H26	1.093465
C12	H28	1.088062
C12	H29	1.087947
C13	C15	1.394590
C13	C16	1.391500
C14	C17	1.520310
C14	H30	1.094009
C14	H31	1.093800
C15	C18	1.386458
C16	C19	1.384841
C16	H32	1.079830
C17	H33	1.091214
C17	H35	1.091195
C17	H34	1.090337
C18	C21	1.383646
C18	H36	1.080842
C19	C21	1.382700
C19	H37	1.080638
C20	H38	1.077881
C22	H39	1.078611

Solvation input


CPCM Dielectric	-0.02630492Eh
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	-1817.03608736	Eh
Nuclear Repulsion	2148.92025527	Eh
Electronic Energy	-3965.95634263	Eh
One Electron Energy	-6763.08218317	Eh
Two Electron Energy	2797.12584054	Eh
Potential Energy	-3628.96465286	Eh
Kinetic Energy	1811.92856551	Eh
Virial Ratio	2.00281883
Dispersion correction	-0.021394213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.68140	33.72863	-0.95277
y	22.62050	-23.58830	-0.96780
z	7.63567	-8.04125	-0.40558
μ [Debye]			3.60263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03608736	Eh
Final Single Point Energy	-1817.05748157
CPCM Dielectric	-0.02630492	Eh
Nuclear Repulsion	2148.92025527	Eh
Dispersion correction	-0.021394213	Eh

Report data

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