propiconazole_RR_CONF82_water

Title:	propiconazole_RR_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207101
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_CONF82_water
Cl	0.354734	-1.139903	2.406839
Cl	0.962680	-5.355215	-0.787853
O	-0.680748	1.001200	0.656069
O	0.075056	1.182324	-1.451726
N	1.597433	2.654791	0.433325
N	1.942635	3.456149	-0.579403
N	1.008121	4.644952	1.079410
C	0.361903	0.631150	-0.195368
C	-1.790485	1.437486	-0.123175
C	-1.095813	1.979963	-1.361968
C	-2.772873	0.308838	-0.405386
C	1.677595	1.222468	0.336761
C	0.496872	-0.883388	-0.317401
C	-4.099958	0.801181	-0.979634
C	0.505413	-1.734487	0.786932
C	0.652588	-1.467591	-1.571111
C	-4.940077	1.602793	0.005869
C	0.645572	-3.107706	0.651802
C	0.796259	-2.834755	-1.734849
C	1.031235	3.375811	1.402928
C	0.787957	-3.645630	-0.614508
C	1.574744	4.631830	-0.142480
H	-2.274218	2.235266	0.442644
H	-1.676612	1.855156	-2.276537
H	-0.839347	3.038968	-1.260656
H	-2.961057	-0.234161	0.525016
H	-2.321151	-0.406781	-1.099302
H	2.498802	0.964167	-0.328646
H	1.912295	0.819800	1.320012
H	-4.672673	-0.068006	-1.309225
H	-3.922942	1.395989	-1.881029
H	0.660963	-0.844085	-2.452920
H	-4.456088	2.531802	0.310340
H	-5.901571	1.873661	-0.431332
H	-5.141207	1.026321	0.910789
H	0.642131	-3.744177	1.525591
H	0.911258	-3.253758	-2.724465
H	0.676073	2.945829	2.325377
H	1.729596	5.523835	-0.728806

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	1.732147
Cl2	C21	1.727211
O3	C9	1.424459
O3	C8	1.396067
O4	C10	1.419584
O4	C8	1.401610
N5	C12	1.437811
N5	N6	1.336771
N5	C20	1.334384
N6	C22	1.307085
N7	C22	1.346941
N7	C20	1.309930
C8	C12	1.537486
C8	C13	1.525429
C9	C11	1.522687
C9	C10	1.520348
C9	H23	1.091147
C10	H25	1.094317
C10	H24	1.090569
C11	C14	1.527520
C11	H27	1.094387
C11	H26	1.093576
C12	H29	1.088121
C12	H28	1.088056
C13	C15	1.394272
C13	C16	1.391880
C14	C17	1.523023
C14	H31	1.094369
C14	H30	1.091842
C15	C18	1.386952
C16	C19	1.384409
C16	H32	1.080008
C17	H35	1.091629
C17	H33	1.090874
C17	H34	1.090406
C18	C21	1.383176
C18	H36	1.081025
C19	C21	1.383022
C19	H37	1.080800
C20	H38	1.077932
C22	H39	1.078624

Solvation input


CPCM Dielectric	-0.02609236Eh
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	-1817.03326596	Eh
Nuclear Repulsion	2175.27661640	Eh
Electronic Energy	-3992.30988236	Eh
One Electron Energy	-6815.80869986	Eh
Two Electron Energy	2823.49881750	Eh
Potential Energy	-3628.96410306	Eh
Kinetic Energy	1811.93083710	Eh
Virial Ratio	2.00281602
Dispersion correction	-0.022404576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.38405	24.41496	-0.96909
y	23.54196	-24.43335	-0.89138
z	-8.84710	8.37141	-0.47569
μ [Debye]			3.55849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03326596	Eh
Final Single Point Energy	-1817.05567053
CPCM Dielectric	-0.02609236	Eh
Nuclear Repulsion	2175.2766164	Eh
Dispersion correction	-0.022404576	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License