propiconazole_RR_CONF16_gas

Title:	propiconazole_RR_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434908
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_RR_CONF16_gas
Cl	-0.473550	-0.525311	2.694083
Cl	1.869726	-4.206512	-0.357889
O	-1.751651	1.367766	0.824043
O	-0.766950	1.822206	-1.141289
N	1.746856	2.216438	0.272026
N	2.725194	1.451600	0.766824
N	3.391718	2.443333	-1.130050
C	-0.535386	1.313610	0.149454
C	-2.796454	1.371749	-0.132029
C	-2.140350	2.121695	-1.287772
C	-3.285739	-0.027302	-0.483510
C	0.446979	2.239858	0.883528
C	0.029752	-0.098449	0.039733
C	-4.589123	-0.006087	-1.274070
C	0.106445	-0.966969	1.125837
C	0.558515	-0.540753	-1.168572
C	-5.084222	-1.404669	-1.611790
C	0.663623	-2.230937	1.008772
C	1.126999	-1.794212	-1.308545
C	2.160173	2.795196	-0.866039
C	1.171161	-2.636205	-0.212062
C	3.689873	1.619391	-0.102632
H	-3.621108	1.944609	0.301754
H	-2.478423	1.786716	-2.270432
H	-2.308320	3.201828	-1.217486
H	-3.430338	-0.583906	0.446481
H	-2.520651	-0.568405	-1.049121
H	0.564134	1.932626	1.920398
H	0.049854	3.256543	0.870920
H	-4.460018	0.562573	-2.200516
H	-5.355547	0.524373	-0.700366
H	0.531876	0.114052	-2.027191
H	-5.263925	-1.987945	-0.707835
H	-6.016530	-1.372514	-2.175037
H	-4.353709	-1.948423	-2.212253
H	0.706199	-2.885958	1.866992
H	1.533883	-2.107662	-2.259291
H	1.540312	3.454037	-1.452977
H	4.646584	1.134352	0.009812

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	1.729408
Cl2	C21	1.724854
O3	C8	1.391871
O3	C9	1.416228
O4	C8	1.406524
O4	C10	1.413286
N5	N6	1.336768
N5	C12	1.436720
N5	C20	1.342007
N6	C22	1.309471
N7	C22	1.350320
N7	C20	1.307751
C8	C13	1.524903
C8	C12	1.536828
C9	H23	1.093796
C9	C10	1.525986
C9	C11	1.523247
C10	H25	1.095373
C10	H24	1.091845
C11	H27	1.094563
C11	H26	1.093435
C11	C14	1.524547
C12	H28	1.087757
C12	H29	1.091566
C13	C15	1.392778
C13	C16	1.391123
C14	H31	1.094500
C14	C17	1.521581
C14	H30	1.094689
C15	C18	1.386278
C16	C19	1.383447
C16	H32	1.080142
C17	H34	1.089715
C17	H35	1.090813
C17	H33	1.090706
C18	H36	1.080466
C18	C21	1.382849
C19	H37	1.080613
C19	C21	1.383177
C20	H38	1.078330
C22	H39	1.078519

Total SCF energy

	Value	Units
Total Energy	-1817.01643779	Eh
Nuclear Repulsion	2205.85118476	Eh
Electronic Energy	-4022.86762255	Eh
One Electron Energy	-6877.15063239	Eh
Two Electron Energy	2854.28300985	Eh
Potential Energy	-3628.93477927	Eh
Kinetic Energy	1811.91834148	Eh
Virial Ratio	2.00281365
Dispersion correction	-0.022977066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.73057	27.81704	-1.91353
y	12.62654	-12.12608	0.50046
z	-15.22471	14.74576	-0.47895
μ [Debye]			5.17269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01643779	Eh
Final Single Point Energy	-1817.03941485
Nuclear Repulsion	2205.85118476	Eh
Dispersion correction	-0.022977066	Eh

Report data

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