propiconazole_RS_CONF187_gas

Title:	propiconazole_RS_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207060
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_CONF187_gas
Cl	0.873778	-0.737831	-2.226049
Cl	5.698716	-0.544148	0.021862
O	-1.007876	-0.657948	0.017734
O	-0.597816	0.592861	1.822257
N	-2.029856	1.931847	-0.320059
N	-2.673486	2.588175	0.649408
N	-4.125265	1.836606	-0.888047
C	-0.254376	0.418893	0.486951
C	-1.556507	-1.380158	1.115445
C	-0.929881	-0.682240	2.324046
C	-3.074551	-1.316283	1.100870
C	-0.615832	1.701082	-0.275449
C	1.243343	0.149503	0.335902
C	-3.725820	-1.892839	-0.151900
C	1.818225	-0.364758	-0.825145
C	2.102360	0.465947	1.383835
C	-3.528639	-3.394532	-0.314982
C	3.184384	-0.580785	-0.927011
C	3.468540	0.259150	1.307245
C	-2.912412	1.483957	-1.225230
C	4.001343	-0.271841	0.146008
C	-3.924179	2.508422	0.266780
H	-1.218133	-2.418845	1.048934
H	-1.620697	-0.556636	3.157974
H	-0.040129	-1.214372	2.682339
H	-3.388623	-0.277564	1.240333
H	-3.437180	-1.865897	1.977267
H	-0.242382	1.639039	-1.297206
H	-0.136525	2.553632	0.204606
H	-3.348954	-1.373182	-1.034601
H	-4.794281	-1.669023	-0.113331
H	1.688741	0.887682	2.289437
H	-2.480528	-3.660432	-0.459738
H	-3.891151	-3.941036	0.558080
H	-4.073248	-3.767989	-1.182097
H	3.602924	-0.984673	-1.837716
H	4.108867	0.510332	2.140758
H	-2.622993	0.920239	-2.098378
H	-4.722026	2.959266	0.835958

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	1.730230
Cl2	C21	1.723554
O3	C9	1.423922
O3	C8	1.395533
O4	C10	1.409944
O4	C8	1.389697
N5	C12	1.433425
N5	C20	1.341210
N5	N6	1.335999
N6	C22	1.310343
N7	C22	1.351073
N7	C20	1.307313
C8	C12	1.534898
C8	C13	1.529231
C9	C10	1.529858
C9	C11	1.519457
C9	H23	1.094437
C10	H25	1.096903
C10	H24	1.090156
C11	C14	1.525123
C11	H27	1.096197
C11	H26	1.094088
C12	H28	1.089634
C12	H29	1.089509
C13	C15	1.393910
C13	C16	1.391478
C14	C17	1.523338
C14	H31	1.092332
C14	H30	1.091436
C15	C18	1.386880
C16	C19	1.383864
C16	H32	1.081229
C17	H34	1.091934
C17	H33	1.090960
C17	H35	1.089935
C18	C21	1.383560
C18	H36	1.080595
C19	C21	1.383583
C19	H37	1.080673
C20	H38	1.078855
C22	H39	1.078788

Total SCF energy

	Value	Units
Total Energy	-1817.01761163	Eh
Nuclear Repulsion	2188.99990511	Eh
Electronic Energy	-4006.01751674	Eh
One Electron Energy	-6843.20292754	Eh
Two Electron Energy	2837.18541080	Eh
Potential Energy	-3628.93409793	Eh
Kinetic Energy	1811.91648630	Eh
Virial Ratio	2.00281532
Dispersion correction	-0.023207271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.87780	34.57721	0.69941
y	-9.56785	8.88786	-0.67999
z	10.25664	-9.67915	0.57749
μ [Debye]			2.88139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01761163	Eh
Final Single Point Energy	-1817.0408189
Nuclear Repulsion	2188.99990511	Eh
Dispersion correction	-0.023207271	Eh

Report data

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