propiconazole_RR_CONF92_water

Title:	propiconazole_RR_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207093
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_CONF92_water
Cl	1.780048	-0.791795	-2.146394
Cl	0.553165	-5.389043	0.249424
O	-0.691494	1.087901	1.138852
O	-0.146150	1.136284	-1.041059
N	1.605696	2.652084	0.666587
N	1.943469	3.383883	-0.399481
N	1.154547	4.700014	1.239677
C	0.255741	0.647745	0.208237
C	-1.833908	1.601894	0.456898
C	-1.219938	2.045577	-0.860664
C	-2.938187	0.565282	0.318108
C	1.617916	1.213847	0.640880
C	0.335543	-0.874730	0.176898
C	-4.243665	1.178938	-0.174119
C	0.988431	-1.587236	-0.827618
C	-0.224320	-1.610390	1.217168
C	-5.354947	0.148676	-0.298767
C	1.056182	-2.972666	-0.816185
C	-0.167458	-2.992974	1.256949
C	1.126715	3.447889	1.624498
C	0.471158	-3.663693	0.229694
C	1.658613	4.596954	-0.005112
H	-2.196261	2.453432	1.037406
H	-1.898155	1.954127	-1.709740
H	-0.863782	3.080161	-0.821222
H	-3.107124	0.100401	1.293584
H	-2.624251	-0.233766	-0.361822
H	2.409613	0.892436	-0.031218
H	1.861481	0.846043	1.637448
H	-4.091209	1.662730	-1.143182
H	-4.553001	1.970297	0.514839
H	-0.723119	-1.096513	2.025718
H	-5.093635	-0.631934	-1.015275
H	-5.555060	-0.336350	0.658265
H	-6.285031	0.607001	-0.636245
H	1.561646	-3.500075	-1.612901
H	-0.616875	-3.530755	2.079648
H	0.798642	3.081563	2.583558
H	1.829722	5.450115	-0.642508

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	1.731633
Cl2	C21	1.727411
O3	C9	1.426310
O3	C8	1.398941
O4	C10	1.418583
O4	C8	1.400331
N5	C12	1.438519
N5	N6	1.336459
N5	C20	1.334287
N6	C22	1.306986
N7	C22	1.346924
N7	C20	1.310221
C8	C12	1.537261
C8	C13	1.524887
C9	C11	1.520940
C9	C10	1.519797
C9	H23	1.092431
C10	H25	1.094882
C10	H24	1.090537
C11	C14	1.524183
C11	H27	1.095143
C11	H26	1.093713
C12	H29	1.089840
C12	H28	1.087109
C13	C15	1.393908
C13	C16	1.391691
C14	C17	1.520501
C14	H31	1.093893
C14	H30	1.093792
C15	C18	1.387133
C16	C19	1.384325
C16	H32	1.080103
C17	H34	1.091424
C17	H33	1.091338
C17	H35	1.090417
C18	C21	1.383342
C18	H36	1.080930
C19	C21	1.383093
C19	H37	1.080749
C20	H38	1.077786
C22	H39	1.078627

Solvation input


CPCM Dielectric	-0.02803313Eh
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	-1817.03509019	Eh
Nuclear Repulsion	2164.59137939	Eh
Electronic Energy	-3981.62646958	Eh
One Electron Energy	-6794.53888229	Eh
Two Electron Energy	2812.91241271	Eh
Potential Energy	-3628.96403568	Eh
Kinetic Energy	1811.92894549	Eh
Virial Ratio	2.00281807
Dispersion correction	-0.021983226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.62069	29.25953	-1.36117
y	20.34157	-21.15397	-0.81240
z	6.28656	-5.22441	1.06215
μ [Debye]			4.85007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03509019	Eh
Final Single Point Energy	-1817.05707342
CPCM Dielectric	-0.02803313	Eh
Nuclear Repulsion	2164.59137939	Eh
Dispersion correction	-0.021983226	Eh

Report data

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