epoxiconazole_RS_CONF13_water

Title:	epoxiconazole_RS_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437984
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF13_water
Cl	-1.055147	1.059575	3.008854
F	5.471755	-0.770496	0.268225
O	-0.370298	1.249456	-1.274260
N	-0.386510	-1.863469	-1.473601
N	-0.831174	-1.661589	-2.717392
N	0.752440	-3.252651	-2.695910
C	0.014593	0.254038	-0.347009
C	-0.600968	1.511488	0.096063
C	-0.799119	-1.021775	-0.377184
C	1.481262	0.039413	-0.182268
C	-2.015336	1.587934	0.543871
C	1.972348	-0.424824	1.034440
C	2.357285	0.225078	-1.244467
C	-2.330719	1.414671	1.887238
C	-3.051904	1.846861	-0.345776
C	3.320557	-0.698295	1.197142
C	3.710680	-0.044535	-1.098540
C	0.565074	-2.797706	-1.481622
C	-3.632370	1.500861	2.350144
C	-4.361863	1.937219	0.100944
C	4.165230	-0.503540	0.120973
C	-4.651196	1.766471	1.446802
C	-0.126019	-2.520395	-3.406115
H	0.065184	2.254118	0.533290
H	-1.864814	-0.825701	-0.475372
H	-0.652405	-1.575382	0.549540
H	1.302768	-0.575834	1.872016
H	1.993570	0.578978	-2.199928
H	-2.831929	1.980498	-1.396356
H	3.705576	-1.055184	2.142964
H	4.396340	0.095660	-1.923485
H	1.076016	-3.123763	-0.589243
H	-3.850488	1.358797	3.399674
H	-5.156213	2.141457	-0.603802
H	-5.670734	1.835663	1.800681
H	-0.256469	-2.628963	-4.471268

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	1.735281
F2	C21	1.341624
O3	C8	1.414091
O3	C7	1.413787
N4	C9	1.442507
N4	N5	1.336225
N4	C18	1.333557
N5	C23	1.307337
N6	C23	1.346210
N6	C18	1.310182
C7	C10	1.491416
C7	C9	1.513518
C7	C8	1.468472
C8	C11	1.485535
C8	H24	1.089231
C9	H26	1.089414
C9	H25	1.088022
C10	C12	1.391783
C10	C13	1.389300
C11	C15	1.390319
C11	C14	1.390727
C12	C16	1.385253
C12	H27	1.082901
C13	C17	1.387683
C13	H28	1.081869
C14	C19	1.384199
C15	C20	1.386981
C15	H29	1.081650
C16	C21	1.381862
C16	H30	1.081753
C17	C21	1.380041
C17	H31	1.081813
C18	H32	1.078756
C19	C22	1.387293
C19	H33	1.081328
C20	C22	1.387156
C20	H34	1.081375
C22	H35	1.081423
C23	H36	1.078589

Solvation input


CPCM Dielectric	-0.03159876Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.22302408	Eh
Nuclear Repulsion	2013.72720386	Eh
Electronic Energy	-3468.95022795	Eh
One Electron Energy	-5992.20879845	Eh
Two Electron Energy	2523.25857051	Eh
Potential Energy	-2905.79084228	Eh
Kinetic Energy	1450.56781820	Eh
Virial Ratio	2.00320923
Dispersion correction	-0.019990884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88006	9.44718	-1.43288
y	-0.21570	0.80415	0.58845
z	-5.53285	7.41764	1.88479
μ [Debye]			6.20109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22302408	Eh
Final Single Point Energy	-1455.24301497
CPCM Dielectric	-0.03159876	Eh
Nuclear Repulsion	2013.72720386	Eh
Dispersion correction	-0.019990884	Eh

Report data

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