propiconazole_RS_CONF135_water

Title:	propiconazole_RS_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434569
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF135_water
Cl	1.527011	2.097295	1.381629
Cl	5.653095	-0.831266	-0.279427
O	-0.982578	-1.019026	-0.715060
O	-0.834709	0.326296	1.059603
N	-2.056173	1.562193	-1.184339
N	-2.818801	1.076319	-2.167740
N	-4.081739	2.140394	-0.648538
C	-0.322318	0.108825	-0.217310
C	-1.665975	-1.699428	0.343379
C	-1.166518	-0.950069	1.576825
C	-3.169861	-1.643252	0.111912
C	-0.642190	1.308149	-1.115174
C	1.188952	-0.121099	-0.190226
C	-3.946772	-2.748196	0.821872
C	2.074246	0.721255	0.481948
C	1.739203	-1.189244	-0.891907
C	-3.868537	-2.731606	2.341565
C	3.444804	0.510544	0.461314
C	3.102989	-1.425892	-0.927780
C	-2.823255	2.179247	-0.284215
C	3.946597	-0.566883	-0.247080
C	-4.016741	1.448181	-1.802291
H	-1.329003	-2.740543	0.353923
H	-1.918709	-0.816094	2.351515
H	-0.291375	-1.436842	2.020957
H	-3.350985	-1.734496	-0.961063
H	-3.556858	-0.662812	0.409904
H	-0.278934	1.117184	-2.122870
H	-0.141436	2.204626	-0.754372
H	-3.602566	-3.719010	0.453050
H	-4.993758	-2.667179	0.521072
H	1.088760	-1.862444	-1.430818
H	-4.173725	-1.765427	2.748042
H	-4.529201	-3.487159	2.768063
H	-2.863470	-2.945693	2.709066
H	4.107160	1.180279	0.991685
H	3.493780	-2.267524	-1.481554
H	-2.429550	2.660052	0.596156
H	-4.884827	1.218902	-2.399584

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	1.732737
Cl2	C21	1.727160
O3	C8	1.398480
O3	C9	1.431877
O4	C8	1.392963
O4	C10	1.416589
N5	N6	1.335946
N5	C20	1.333939
N5	C12	1.438287
N6	C22	1.306482
N7	C20	1.310734
N7	C22	1.347045
C8	C13	1.528900
C8	C12	1.531945
C9	H23	1.094341
C9	C11	1.522631
C9	C10	1.527215
C10	H25	1.095480
C10	H24	1.088065
C11	H27	1.095367
C11	C14	1.525954
C11	H26	1.091974
C12	H28	1.088060
C12	H29	1.088395
C13	C15	1.394677
C13	C16	1.391426
C14	C17	1.521796
C14	H31	1.092348
C14	H30	1.094069
C15	C18	1.386814
C16	C19	1.384630
C16	H32	1.080139
C17	H35	1.091352
C17	H33	1.091726
C17	H34	1.090522
C18	H36	1.080997
C18	C21	1.383643
C19	H37	1.080614
C19	C21	1.383085
C20	H38	1.077604
C22	H39	1.078379

Solvation input


CPCM Dielectric	-0.02653851Eh
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	-1817.03372273	Eh
Nuclear Repulsion	2169.39460443	Eh
Electronic Energy	-3986.42832716	Eh
One Electron Energy	-6804.10237131	Eh
Two Electron Energy	2817.67404415	Eh
Potential Energy	-3628.96376135	Eh
Kinetic Energy	1811.93003862	Eh
Virial Ratio	2.00281671
Dispersion correction	-0.022660856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.40097	38.24677	0.84580
y	-18.35849	17.13819	-1.22030
z	4.82161	-4.16920	0.65241
μ [Debye]			4.12223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03372273	Eh
Final Single Point Energy	-1817.05638358
CPCM Dielectric	-0.02653851	Eh
Nuclear Repulsion	2169.39460443	Eh
Dispersion correction	-0.022660856	Eh

Report data

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