propiconazole_RS_CONF24_gas

Title:	propiconazole_RS_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207042
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_CONF24_gas
Cl	1.443045	1.785042	2.091111
Cl	4.657802	-0.383913	-1.558163
O	-1.739967	-0.764378	0.178189
O	-0.991030	0.112519	2.069006
N	-1.441858	1.829463	-1.112662
N	-0.445866	2.546243	-1.642211
N	-1.749967	1.703781	-3.259845
C	-0.919228	0.246569	0.687233
C	-1.660652	-1.877310	1.060246
C	-1.015542	-1.273141	2.324852
C	-3.044845	-2.460283	1.272321
C	-1.520183	1.600419	0.303438
C	0.505780	0.092262	0.159472
C	-3.013631	-3.761118	2.066855
C	1.602730	0.739734	0.723746
C	0.737437	-0.684046	-0.971318
C	-4.399973	-4.356372	2.263813
C	2.879487	0.593826	0.203786
C	2.000591	-0.840410	-1.513479
C	-2.206897	1.326841	-2.094221
C	3.069595	-0.200745	-0.912359
C	-0.670726	2.445108	-2.928282
H	-1.004155	-2.643672	0.628254
H	-1.603017	-1.443675	3.228529
H	-0.006652	-1.664981	2.490046
H	-3.505599	-2.643898	0.297492
H	-3.673238	-1.722671	1.782195
H	-0.985338	2.405962	0.801463
H	-2.562452	1.626776	0.624781
H	-2.552534	-3.593940	3.045198
H	-2.374293	-4.485865	1.554042
H	-0.096897	-1.175835	-1.451339
H	-4.872725	-4.582690	1.307182
H	-4.357105	-5.282002	2.837234
H	-5.054925	-3.667388	2.798853
H	3.713455	1.103819	0.664074
H	2.147685	-1.448272	-2.394730
H	-3.070695	0.707581	-1.910123
H	-0.037302	2.928241	-3.655324

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	1.728541
Cl2	C21	1.724243
O3	C9	1.422299
O3	C8	1.398125
O4	C10	1.409295
O4	C8	1.390116
N5	C12	1.436640
N5	C20	1.342152
N5	N6	1.336486
N6	C22	1.309492
N7	C22	1.350652
N7	C20	1.307497
C8	C12	1.530149
C8	C13	1.527413
C9	C10	1.542859
C9	C11	1.516847
C9	H23	1.097687
C10	H25	1.094846
C10	H24	1.091257
C11	C14	1.524608
C11	H27	1.094952
C11	H26	1.093755
C12	H29	1.091000
C12	H28	1.087652
C13	C15	1.393171
C13	C16	1.391045
C14	C17	1.521533
C14	H30	1.094401
C14	H31	1.094070
C15	C18	1.386274
C16	C19	1.383454
C16	H32	1.080921
C17	H35	1.090839
C17	H33	1.090806
C17	H34	1.089697
C18	C21	1.383208
C18	H36	1.080491
C19	C21	1.383216
C19	H37	1.080618
C20	H38	1.078667
C22	H39	1.078533

Total SCF energy

	Value	Units
Total Energy	-1817.01836186	Eh
Nuclear Repulsion	2175.63350924	Eh
Electronic Energy	-3992.65187109	Eh
One Electron Energy	-6816.53189653	Eh
Two Electron Energy	2823.88002544	Eh
Potential Energy	-3628.93934550	Eh
Kinetic Energy	1811.92098364	Eh
Virial Ratio	2.00281325
Dispersion correction	-0.022007933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.27924	35.51777	-0.76147
y	-25.76498	24.40368	-1.36130
z	10.56218	-9.46986	1.09232
μ [Debye]			4.84021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01836186	Eh
Final Single Point Energy	-1817.04036979
Nuclear Repulsion	2175.63350924	Eh
Dispersion correction	-0.022007933	Eh

Report data

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