propiconazole_RR_CONF61_water

Title:	propiconazole_RR_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207113
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_CONF61_water
Cl	-0.824915	-0.756560	2.328743
Cl	2.008176	-4.144747	-0.642612
O	-1.882716	1.246314	0.432308
O	-0.616309	1.893070	-1.313622
N	1.639854	2.188092	0.582526
N	2.129037	2.971665	-0.382124
N	3.721339	1.589623	0.390321
C	-0.570218	1.292865	-0.047671
C	-2.773659	1.451370	-0.663426
C	-1.938254	2.358078	-1.548431
C	-3.183509	0.152898	-1.341650
C	0.241760	2.168546	0.923940
C	0.052329	-0.094188	-0.181015
C	-3.771625	-0.898415	-0.407237
C	-0.015112	-1.055002	0.826167
C	0.778419	-0.423079	-1.322551
C	-5.027061	-0.444360	0.323560
C	0.577362	-2.302143	0.692176
C	1.387990	-1.655646	-1.479580
C	2.594687	1.364313	1.017568
C	1.273048	-2.591447	-0.467351
C	3.373080	2.578061	-0.454702
H	-3.648177	1.972478	-0.270594
H	-2.161892	2.261514	-2.610921
H	-2.039389	3.409872	-1.263291
H	-2.330392	-0.274125	-1.877808
H	-3.921687	0.413307	-2.106773
H	0.149272	1.798827	1.943696
H	-0.141882	3.188159	0.907568
H	-3.018664	-1.213125	0.318450
H	-4.003508	-1.784832	-1.002253
H	0.872835	0.295998	-2.122722
H	-5.470921	-1.267144	0.885136
H	-4.822656	0.355950	1.036138
H	-5.783346	-0.078637	-0.374109
H	0.497747	-3.031203	1.486354
H	1.941625	-1.875522	-2.381333
H	2.434132	0.643113	1.803750
H	4.067919	3.034872	-1.141675

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	1.732796
Cl2	C21	1.727388
O3	C9	1.427046
O3	C8	1.398284
O4	C10	1.420882
O4	C8	1.401785
N5	C12	1.439310
N5	N6	1.335603
N5	C20	1.334009
N6	C22	1.306841
N7	C22	1.346238
N7	C20	1.309026
C8	C12	1.539530
C8	C13	1.526192
C9	C11	1.521182
C9	C10	1.517648
C9	H23	1.091170
C10	H25	1.094442
C10	H24	1.090057
C11	C14	1.524555
C11	H27	1.094593
C11	H26	1.094359
C12	H29	1.089523
C12	H28	1.088645
C13	C15	1.393602
C13	C16	1.392293
C14	C17	1.521956
C14	H31	1.092497
C14	H30	1.092069
C15	C18	1.387206
C16	C19	1.384000
C16	H32	1.079935
C17	H35	1.091999
C17	H34	1.090892
C17	H33	1.090575
C18	C21	1.382815
C18	H36	1.081011
C19	C21	1.383309
C19	H37	1.080748
C20	H38	1.078883
C22	H39	1.078615

Solvation input


CPCM Dielectric	-0.02805712Eh
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	-1817.03265212	Eh
Nuclear Repulsion	2233.07991958	Eh
Electronic Energy	-4050.11257171	Eh
One Electron Energy	-6931.83112844	Eh
Two Electron Energy	2881.71855673	Eh
Potential Energy	-3628.96929979	Eh
Kinetic Energy	1811.93664766	Eh
Virial Ratio	2.00281246
Dispersion correction	-0.024311889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.08351	24.94707	-2.13643
y	13.95813	-13.69679	0.26134
z	-8.52828	8.22347	-0.30481
μ [Debye]			5.52545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03265212	Eh
Final Single Point Energy	-1817.05696401
CPCM Dielectric	-0.02805712	Eh
Nuclear Repulsion	2233.07991958	Eh
Dispersion correction	-0.024311889	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License