epoxiconazole_RS_CONF16_gas

Title:	epoxiconazole_RS_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209716
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF16_gas
Cl	-0.688878	1.562780	3.009270
F	5.591726	-0.535213	-0.275992
O	-0.499477	0.952768	-1.318901
N	-0.475359	-2.117392	-1.230116
N	-1.247001	-2.079349	-2.319856
N	0.403315	-3.575460	-2.579664
C	0.042364	0.094059	-0.343030
C	-0.585126	1.373673	0.020412
C	-0.699793	-1.210404	-0.134417
C	1.528026	-0.029361	-0.332325
C	-1.941702	1.449083	0.620290
C	2.252062	-0.014656	-1.517755
C	2.197725	-0.216275	0.872106
C	-2.097174	1.559954	1.997439
C	-3.084950	1.417901	-0.170459
C	3.627853	-0.185741	-1.505699
C	3.572174	-0.387225	0.900993
C	0.511461	-3.009346	-1.406038
C	-3.347981	1.648836	2.583680
C	-4.344055	1.503368	0.402303
C	4.265822	-0.369994	-0.294684
C	-4.475200	1.622157	1.777391
C	-0.685753	-2.970560	-3.099068
H	0.089359	2.185841	0.291256
H	-1.773209	-1.053418	-0.046763
H	-0.354383	-1.682079	0.786644
H	1.740683	0.129948	-2.460061
H	1.643130	-0.213237	1.803097
H	-2.977639	1.318214	-1.242314
H	4.197665	-0.179472	-2.424891
H	4.099868	-0.524182	1.835095
H	1.268859	-3.206294	-0.662507
H	-3.437480	1.732405	3.657893
H	-5.222855	1.476520	-0.227358
H	-5.455347	1.690204	2.229789
H	-1.080807	-3.199588	-4.076326

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	C14	1.734101
F2	C21	1.336289
O3	C7	1.408296
O3	C8	1.406505
N4	C9	1.439984
N4	C18	1.341769
N4	N5	1.335819
N5	C23	1.310125
N6	C23	1.349724
N6	C18	1.307509
C7	C9	1.515236
C7	C10	1.490818
C7	C8	1.470798
C8	C11	1.485207
C8	H24	1.089910
C9	H26	1.090935
C9	H25	1.088370
C10	C13	1.390715
C10	C12	1.389132
C11	C15	1.390422
C11	C14	1.390325
C12	C16	1.386440
C12	H27	1.081832
C13	C17	1.385341
C13	H28	1.083665
C14	C19	1.384231
C15	C20	1.385895
C15	H29	1.081816
C16	C21	1.381127
C16	H30	1.081498
C17	C21	1.382421
C17	H31	1.081557
C18	H32	1.079481
C19	C22	1.386159
C19	H33	1.081169
C20	C22	1.386426
C20	H34	1.081426
C22	H35	1.081657
C23	H36	1.078682

Total SCF energy

	Value	Units
Total Energy	-1455.20403146	Eh
Nuclear Repulsion	2005.60696248	Eh
Electronic Energy	-3460.81099394	Eh
One Electron Energy	-5975.58651800	Eh
Two Electron Energy	2514.77552406	Eh
Potential Energy	-2905.75110893	Eh
Kinetic Energy	1450.54707747	Eh
Virial Ratio	2.00321048
Dispersion correction	-0.019709601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.35034	10.51839	-0.83196
y	-2.37898	3.01747	0.63849
z	-4.29164	5.54529	1.25365
μ [Debye]			4.15447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20403146	Eh
Final Single Point Energy	-1455.22374106
Nuclear Repulsion	2005.60696248	Eh
Dispersion correction	-0.019709601	Eh

Report data

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