propiconazole_RR_CONF138_water

Title:	propiconazole_RR_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207190
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_CONF138_water
Cl	2.287471	-0.749571	-1.788730
Cl	0.420230	-5.403663	0.009988
O	-0.995230	1.066475	0.735991
O	0.133325	1.156835	-1.208854
N	1.347216	2.611932	0.964447
N	1.934920	3.371175	0.034317
N	0.774114	4.646564	1.472701
C	0.169635	0.637200	0.090958
C	-1.891294	1.647529	-0.213113
C	-0.934757	2.084097	-1.310474
C	-2.957436	0.668742	-0.675954
C	1.362298	1.174261	0.897139
C	0.252084	-0.885397	0.036770
C	-3.906687	0.199322	0.422983
C	1.156259	-1.575206	-0.769335
C	-0.576900	-1.646391	0.854421
C	-4.814808	1.299115	0.954496
C	1.212833	-2.961143	-0.786616
C	-0.541387	-3.030294	0.860107
C	0.652480	3.383923	1.801054
C	0.355079	-3.677092	0.029094
C	1.564192	4.574108	0.385039
H	-2.349160	2.513330	0.269560
H	-1.366203	2.013114	-2.309425
H	-0.584011	3.110531	-1.162361
H	-2.481681	-0.192823	-1.154377
H	-3.539280	1.166905	-1.457939
H	2.307948	0.864369	0.458983
H	1.322306	0.775779	1.910904
H	-3.341385	-0.240835	1.248061
H	-4.522694	-0.608520	0.021478
H	-1.277028	-1.152409	1.511710
H	-4.255000	2.109105	1.424754
H	-5.413942	1.736118	0.153363
H	-5.504341	0.909812	1.704406
H	1.919120	-3.469547	-1.427797
H	-1.206633	-3.585963	1.505292
H	0.098341	2.992797	2.638953
H	1.887470	5.443886	-0.164989

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	1.732189
Cl2	C21	1.727905
O3	C9	1.428759
O3	C8	1.399019
O4	C10	1.418076
O4	C8	1.400304
N5	C12	1.439325
N5	N6	1.336783
N5	C20	1.333619
N6	C22	1.306711
N7	C22	1.346284
N7	C20	1.310295
C8	C12	1.536492
C8	C13	1.525790
C9	C10	1.519788
C9	C11	1.519508
C9	H23	1.091891
C10	H25	1.094773
C10	H24	1.090453
C11	C14	1.526137
C11	H27	1.094627
C11	H26	1.094315
C12	H29	1.090003
C12	H28	1.087321
C13	C15	1.393978
C13	C16	1.390999
C14	C17	1.522082
C14	H30	1.092730
C14	H31	1.092373
C15	C18	1.387199
C16	C19	1.384370
C16	H32	1.079920
C17	H34	1.091672
C17	H33	1.091151
C17	H35	1.090586
C18	C21	1.383368
C18	H36	1.080939
C19	C21	1.382961
C19	H37	1.080548
C20	H38	1.078019
C22	H39	1.078681

Solvation input


CPCM Dielectric	-0.02811933Eh
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	-1817.03368078	Eh
Nuclear Repulsion	2179.83099188	Eh
Electronic Energy	-3996.86467266	Eh
One Electron Energy	-6825.01907055	Eh
Two Electron Energy	2828.15439789	Eh
Potential Energy	-3628.96230729	Eh
Kinetic Energy	1811.92862651	Eh
Virial Ratio	2.00281747
Dispersion correction	-0.022716440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.32134	28.74974	-1.57160
y	21.70873	-22.56029	-0.85155
z	7.23914	-6.59299	0.64615
μ [Debye]			4.83113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03368078	Eh
Final Single Point Energy	-1817.05639722
CPCM Dielectric	-0.02811933	Eh
Nuclear Repulsion	2179.83099188	Eh
Dispersion correction	-0.022716440	Eh

Report data

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