propiconazole_RS_CONF108_water

Title:	propiconazole_RS_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206985
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_RS_CONF108_water
Cl	0.144929	-0.102545	-2.188278
Cl	5.213018	0.385925	-0.676429
O	-1.376700	-0.877966	0.124008
O	-0.650331	-0.637152	2.228023
N	-1.328747	2.030679	-0.158395
N	-0.354684	2.834149	-0.597566
N	-2.005966	2.697478	-2.112126
C	-0.598720	-0.064862	0.951369
C	-1.687018	-2.099826	0.797673
C	-0.782226	-2.034620	2.021795
C	-3.170547	-2.160680	1.122377
C	-1.238497	1.323555	1.089402
C	0.849906	0.020938	0.465603
C	-3.610990	-3.533921	1.613850
C	1.255254	0.011644	-0.867790
C	1.846725	0.168901	1.428629
C	-5.093984	-3.574912	1.949688
C	2.593936	0.117713	-1.222285
C	3.186392	0.282197	1.102885
C	-2.293904	1.951154	-1.075623
C	3.548308	0.250508	-0.231698
C	-0.806800	3.202740	-1.767721
H	-1.412056	-2.933303	0.145134
H	-1.214864	-2.477198	2.917894
H	0.191040	-2.501299	1.837457
H	-3.735604	-1.904061	0.221857
H	-3.414058	-1.401414	1.873502
H	-0.669716	1.932957	1.789869
H	-2.245723	1.203181	1.488809
H	-3.035109	-3.823080	2.497924
H	-3.387062	-4.281537	0.847627
H	1.575282	0.194278	2.474488
H	-5.395845	-4.562066	2.300646
H	-5.341475	-2.856632	2.733222
H	-5.705055	-3.334201	1.078052
H	2.880876	0.101767	-2.264378
H	3.928107	0.392981	1.881086
H	-3.185777	1.361010	-0.937944
H	-0.249084	3.878601	-2.396994

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	1.729031
Cl2	C21	1.728405
O3	C9	1.429358
O3	C8	1.396752
O4	C10	1.418747
O4	C8	1.400009
N5	C12	1.437069
N5	N6	1.336875
N5	C20	1.333851
N6	C22	1.307490
N7	C22	1.346070
N7	C20	1.309292
C8	C12	1.534949
C8	C13	1.530310
C9	C10	1.523606
C9	C11	1.519867
C9	H23	1.093661
C10	H25	1.094996
C10	H24	1.089057
C11	C14	1.523590
C11	H27	1.095432
C11	H26	1.093654
C12	H29	1.090193
C12	H28	1.088824
C13	C16	1.393901
C13	C15	1.393675
C14	C17	1.521098
C14	H30	1.094001
C14	H31	1.093696
C15	C18	1.388880
C16	C19	1.383348
C16	H32	1.080808
C17	H34	1.091377
C17	H35	1.091375
C17	H33	1.090305
C18	C21	1.381927
C18	H36	1.080993
C19	C21	1.383148
C19	H37	1.080746
C20	H38	1.078268
C22	H39	1.078805

Solvation input


CPCM Dielectric	-0.02819585Eh
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	-1817.03220361	Eh
Nuclear Repulsion	2191.41675835	Eh
Electronic Energy	-4008.44896196	Eh
One Electron Energy	-6848.78868552	Eh
Two Electron Energy	2840.33972356	Eh
Potential Energy	-3628.95853398	Eh
Kinetic Energy	1811.92633037	Eh
Virial Ratio	2.00281793
Dispersion correction	-0.022226455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.89788	35.08619	-0.81169
y	-19.94823	18.05519	-1.89304
z	21.08676	-18.84651	2.24026
μ [Debye]			7.73525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03220361	Eh
Final Single Point Energy	-1817.05443007
CPCM Dielectric	-0.02819585	Eh
Nuclear Repulsion	2191.41675835	Eh
Dispersion correction	-0.022226455	Eh

Report data

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