propiconazole_RR_CONF220_water

Title:	propiconazole_RR_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207143
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_CONF220_water
Cl	-0.175998	-0.964007	2.291723
Cl	0.478701	-5.213534	-0.852824
O	-0.703914	1.254122	0.438879
O	0.398041	1.404756	-1.508964
N	1.730219	2.694971	0.598476
N	1.191001	3.302783	1.659244
N	1.798773	4.812713	0.112729
C	0.426607	0.802801	-0.247548
C	-1.536977	2.012017	-0.434937
C	-0.955659	1.702211	-1.804731
C	-2.998537	1.651394	-0.245233
C	1.712775	1.264462	0.449309
C	0.417007	-0.719472	-0.367366
C	-3.326362	0.164605	-0.302911
C	0.161808	-1.571001	0.706155
C	0.707420	-1.312179	-1.592589
C	-4.819204	-0.084500	-0.149965
C	0.177039	-2.950731	0.566455
C	0.726912	-2.686036	-1.762797
C	2.072797	3.605279	-0.313918
C	0.457864	-3.495392	-0.674035
C	1.260471	4.563064	1.322170
H	-1.401691	3.078008	-0.211743
H	-1.447038	0.853123	-2.292268
H	-0.988300	2.554799	-2.481383
H	-3.565938	2.190072	-1.011215
H	-3.337761	2.055884	0.712295
H	2.576952	0.958343	-0.140371
H	1.810593	0.814109	1.434623
H	-2.786101	-0.361804	0.486592
H	-2.987317	-0.270132	-1.246773
H	0.923594	-0.689060	-2.448511
H	-5.190902	0.299666	0.802140
H	-5.388042	0.403124	-0.944278
H	-5.050905	-1.149684	-0.186385
H	-0.024616	-3.587104	1.416634
H	0.951185	-3.110525	-2.731157
H	2.536479	3.350932	-1.253108
H	0.912321	5.341844	1.982275

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	1.731063
Cl2	C21	1.727545
O3	C9	1.425466
O3	C8	1.397480
O4	C10	1.417202
O4	C8	1.397976
N5	C12	1.438371
N5	N6	1.336196
N5	C20	1.333598
N6	C22	1.306428
N7	C22	1.347160
N7	C20	1.309585
C8	C12	1.533939
C8	C13	1.527011
C9	C10	1.519949
C9	C11	1.517298
C9	H23	1.097477
C10	H24	1.095489
C10	H25	1.088958
C11	C14	1.523594
C11	H26	1.094918
C11	H27	1.093410
C12	H28	1.090061
C12	H29	1.087764
C13	C15	1.393799
C13	C16	1.391694
C14	C17	1.521191
C14	H31	1.093080
C14	H30	1.091926
C15	C18	1.386868
C16	C19	1.384498
C16	H32	1.080560
C17	H34	1.091919
C17	H33	1.091901
C17	H35	1.090701
C18	C21	1.383594
C18	H36	1.080944
C19	C21	1.383057
C19	H37	1.080838
C20	H38	1.077855
C22	H39	1.078631

Solvation input


CPCM Dielectric	-0.02845551Eh
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	-1817.03442922	Eh
Nuclear Repulsion	2190.74001855	Eh
Electronic Energy	-4007.77444777	Eh
One Electron Energy	-6847.01758672	Eh
Two Electron Energy	2839.24313895	Eh
Potential Energy	-3628.97227966	Eh
Kinetic Energy	1811.93785044	Eh
Virial Ratio	2.00281278
Dispersion correction	-0.022797291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.79506	20.45397	-0.34109
y	19.43356	-20.30161	-0.86805
z	-9.57011	7.82261	-1.74751
μ [Debye]			5.03484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03442922	Eh
Final Single Point Energy	-1817.05722651
CPCM Dielectric	-0.02845551	Eh
Nuclear Repulsion	2190.74001855	Eh
Dispersion correction	-0.022797291	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License