propiconazole_RR_CONF83_gas

Title:	propiconazole_RR_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207348
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_CONF83_gas
Cl	2.038194	-0.561670	-2.174863
Cl	0.915823	-5.424421	-0.320546
O	-0.798243	0.829548	1.048971
O	-0.068329	1.171456	-1.041961
N	1.380538	2.629515	0.877122
N	1.002374	3.171446	2.038964
N	1.174903	4.751825	0.456383
C	0.255824	0.567001	0.171824
C	-1.874307	1.439549	0.350256
C	-1.473434	1.236944	-1.106494
C	-3.196314	0.806112	0.732547
C	1.534794	1.211123	0.723257
C	0.441880	-0.941462	0.018222
C	-4.377386	1.464932	0.027771
C	1.209538	-1.516613	-0.993785
C	-0.154689	-1.805336	0.931927
C	-5.712875	0.879471	0.462136
C	1.356228	-2.891638	-1.103915
C	-0.018635	-3.179643	0.846070
C	1.470372	3.587132	-0.058919
C	0.736204	-3.715776	-0.182141
C	0.896072	4.442311	1.741369
H	-1.891203	2.508796	0.598107
H	-1.898252	0.308535	-1.513328
H	-1.753895	2.063525	-1.758198
H	-3.329689	0.881847	1.815180
H	-3.168002	-0.262280	0.493189
H	2.375800	1.009433	0.060457
H	1.764359	0.787216	1.699234
H	-4.273348	1.357709	-1.056568
H	-4.367970	2.540650	0.227046
H	-0.746961	-1.389350	1.734080
H	-6.544035	1.355590	-0.057321
H	-5.763312	-0.190265	0.254006
H	-5.872707	1.013586	1.532850
H	1.949864	-3.310716	-1.903709
H	-0.496901	-3.823972	1.570017
H	1.753695	3.388005	-1.080298
H	0.613290	5.176804	2.479103

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	1.730183
Cl2	C21	1.723626
O3	C9	1.420640
O3	C8	1.396200
O4	C10	1.408110
O4	C8	1.394172
N5	C12	1.435028
N5	C20	1.342115
N5	N6	1.336628
N6	C22	1.309565
N7	C22	1.350827
N7	C20	1.307420
C8	C12	1.534515
C8	C13	1.527636
C9	C10	1.524424
C9	C11	1.514956
C9	H23	1.097727
C10	H24	1.099058
C10	H25	1.089318
C11	C14	1.525019
C11	H27	1.095242
C11	H26	1.093444
C12	H28	1.089621
C12	H29	1.088544
C13	C15	1.394366
C13	C16	1.391772
C14	C17	1.521502
C14	H30	1.094583
C14	H31	1.094061
C15	C18	1.387206
C16	C19	1.383691
C16	H32	1.080407
C17	H34	1.090962
C17	H35	1.090854
C17	H33	1.089657
C18	C21	1.383221
C18	H36	1.080602
C19	C21	1.383632
C19	H37	1.080739
C20	H38	1.078489
C22	H39	1.078748

Total SCF energy

	Value	Units
Total Energy	-1817.01936836	Eh
Nuclear Repulsion	2148.01954348	Eh
Electronic Energy	-3965.03891184	Eh
One Electron Energy	-6761.07057676	Eh
Two Electron Energy	2796.03166492	Eh
Potential Energy	-3628.94254244	Eh
Kinetic Energy	1811.92317408	Eh
Virial Ratio	2.00281259
Dispersion correction	-0.021338386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.72142	32.77462	-0.94680
y	20.70214	-21.55772	-0.85558
z	8.35057	-8.60918	-0.25860
μ [Debye]			3.30953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01936836	Eh
Final Single Point Energy	-1817.04070675
Nuclear Repulsion	2148.01954348	Eh
Dispersion correction	-0.021338386	Eh

Report data

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