propiconazole_RR_CONF104_water

Title:	propiconazole_RR_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207213
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_CONF104_water
Cl	0.451307	-1.187748	2.310123
Cl	1.339544	-5.357864	-0.882906
O	-0.699055	0.853125	0.539872
O	0.103286	1.153227	-1.536212
N	1.459537	2.655356	0.479147
N	1.707107	3.583132	-0.449624
N	0.743039	4.512403	1.352956
C	0.394433	0.584516	-0.293791
C	-1.715625	1.530780	-0.197776
C	-1.307047	1.254472	-1.633568
C	-3.084880	1.015927	0.188240
C	1.666645	1.251689	0.243303
C	0.613528	-0.921615	-0.409013
C	-4.199516	1.776639	-0.520943
C	0.652291	-1.774642	0.693120
C	0.824314	-1.490646	-1.660846
C	-5.580604	1.301676	-0.098809
C	0.873656	-3.136677	0.557284
C	1.044582	-2.847660	-1.826925
C	0.874768	3.221803	1.535676
C	1.064303	-3.661365	-0.708774
C	1.266602	4.671991	0.122596
H	-1.654176	2.606930	0.013090
H	-1.748654	0.321923	-2.008140
H	-1.550036	2.060531	-2.323514
H	-3.212803	1.115985	1.269530
H	-3.151473	-0.051789	-0.043293
H	2.481944	1.131624	-0.468221
H	1.977692	0.786225	1.177036
H	-4.096886	1.668938	-1.604922
H	-4.099761	2.845080	-0.309716
H	0.818295	-0.862977	-2.540322
H	-5.726327	1.416094	0.976662
H	-6.365538	1.868763	-0.599732
H	-5.729430	0.248200	-0.341208
H	0.895947	-3.775081	1.429152
H	1.199802	-3.255115	-2.815742
H	0.586933	2.668689	2.414968
H	1.330345	5.630312	-0.368161

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	1.731917
Cl2	C21	1.727480
O3	C9	1.427149
O3	C8	1.401021
O4	C10	1.417310
O4	C8	1.397071
N5	C12	1.438331
N5	N6	1.335917
N5	C20	1.333818
N6	C22	1.306558
N7	C22	1.346615
N7	C20	1.310110
C8	C12	1.533660
C8	C13	1.526339
C9	C10	1.518150
C9	C11	1.512925
C9	H23	1.098335
C10	H24	1.097711
C10	H25	1.088485
C11	C14	1.524479
C11	H27	1.094559
C11	H26	1.093418
C12	H28	1.088758
C12	H29	1.088698
C13	C15	1.394222
C13	C16	1.391155
C14	C17	1.520260
C14	H30	1.094140
C14	H31	1.093679
C15	C18	1.386576
C16	C19	1.384770
C16	H32	1.080501
C17	H33	1.091313
C17	H35	1.091200
C17	H34	1.090244
C18	C21	1.383671
C18	H36	1.080838
C19	C21	1.383028
C19	H37	1.080681
C20	H38	1.077933
C22	H39	1.078557

Solvation input


CPCM Dielectric	-0.02664479Eh
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	-1817.03622148	Eh
Nuclear Repulsion	2154.09705969	Eh
Electronic Energy	-3971.13328117	Eh
One Electron Energy	-6773.40686930	Eh
Two Electron Energy	2802.27358813	Eh
Potential Energy	-3628.97135615	Eh
Kinetic Energy	1811.93513467	Eh
Virial Ratio	2.00281527
Dispersion correction	-0.021319619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.74139	27.89873	-0.84266
y	24.26257	-25.29891	-1.03634
z	-7.67248	6.95753	-0.71495
μ [Debye]			3.85083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03622148	Eh
Final Single Point Energy	-1817.0575411
CPCM Dielectric	-0.02664479	Eh
Nuclear Repulsion	2154.09705969	Eh
Dispersion correction	-0.021319619	Eh

Report data

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