propiconazole_RS_CONF38_water

Title:	propiconazole_RS_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434530
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF38_water
Cl	0.002383	-1.720788	-1.860738
Cl	4.724101	0.265085	-0.398930
O	-1.825269	-1.173476	0.377968
O	-1.592842	0.647334	1.626438
N	-1.352019	2.222676	-0.850044
N	-0.411767	2.461209	-1.769161
N	-0.629631	4.220704	-0.393881
C	-1.271063	0.099212	0.375594
C	-1.617640	-1.690479	1.688247
C	-1.674021	-0.426661	2.557720
C	-2.672972	-2.723255	2.011409
C	-1.959887	0.923872	-0.714798
C	0.245855	0.079657	0.184973
C	-2.666883	-3.944536	1.096201
C	0.883555	-0.681010	-0.792484
C	1.045068	0.905952	0.969097
C	-1.363370	-4.729928	1.117902
C	2.257176	-0.634521	-0.976024
C	2.418075	0.976262	0.806758
C	-1.459212	3.272620	-0.033683
C	3.012523	0.198964	-0.170271
C	-0.016761	3.666554	-1.457111
H	-0.618314	-2.137591	1.749632
H	-2.614615	-0.338401	3.105888
H	-0.850475	-0.389885	3.273727
H	-3.656445	-2.244636	1.987345
H	-2.510503	-3.042855	3.045330
H	-3.015262	1.039429	-0.468635
H	-1.890309	0.421677	-1.676688
H	-2.895157	-3.641779	0.071518
H	-3.485645	-4.598670	1.405054
H	0.588872	1.520224	1.732254
H	-1.080403	-5.003906	2.136378
H	-1.455711	-5.652609	0.543966
H	-0.536338	-4.165662	0.684186
H	2.726415	-1.238362	-1.740081
H	3.006755	1.629771	1.434772
H	-2.157558	3.313460	0.786420
H	0.745501	4.174203	-2.026816

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	1.731695
Cl2	C21	1.728050
O3	C8	1.388123
O3	C9	1.423809
O4	C8	1.403065
O4	C10	1.423847
N5	C20	1.334286
N5	C12	1.440377
N5	N6	1.336319
N6	C22	1.306239
N7	C22	1.346533
N7	C20	1.310271
C8	C13	1.528973
C8	C12	1.530849
C9	C11	1.511551
C9	C10	1.535056
C9	H23	1.096508
C10	H24	1.092243
C10	H25	1.091900
C11	H27	1.094318
C11	H26	1.094018
C11	C14	1.526162
C12	H29	1.087324
C12	H28	1.089847
C13	C15	1.393089
C13	C16	1.391530
C14	H31	1.092544
C14	H30	1.092587
C14	C17	1.521991
C15	C18	1.386608
C16	C19	1.384357
C16	H32	1.080673
C17	H34	1.090536
C17	H33	1.091983
C17	H35	1.091095
C18	C21	1.383649
C18	H36	1.081014
C19	C21	1.382804
C19	H37	1.080750
C20	H38	1.077926
C22	H39	1.078571

Solvation input


CPCM Dielectric	-0.02635526Eh
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	-1817.03409320	Eh
Nuclear Repulsion	2214.06892709	Eh
Electronic Energy	-4031.10302028	Eh
One Electron Energy	-6893.91384229	Eh
Two Electron Energy	2862.81082201	Eh
Potential Energy	-3628.97168645	Eh
Kinetic Energy	1811.93759325	Eh
Virial Ratio	2.00281273
Dispersion correction	-0.023282375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.94235	23.78673	-1.15562
y	-16.62137	15.22305	-1.39832
z	17.86650	-16.05931	1.80719
μ [Debye]			6.50854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0340932	Eh
Final Single Point Energy	-1817.05737557
CPCM Dielectric	-0.02635526	Eh
Nuclear Repulsion	2214.06892709	Eh
Dispersion correction	-0.023282375	Eh

Report data

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