hexaconazole_CONF14_gas

Title:	hexaconazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208979
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF14_gas
Cl	-0.611045	0.479272	-2.398026
Cl	-1.295721	5.057121	0.202462
O	0.376602	-1.069732	1.814297
N	-0.939599	-3.080953	0.100518
N	-0.421545	-3.690707	1.172079
N	-0.719849	-5.164465	-0.482074
C	0.077336	-0.846156	0.459913
C	1.274200	-1.259186	-0.423843
C	-1.190389	-1.657944	0.101250
C	2.456840	-0.294588	-0.455914
C	-0.274917	0.636740	0.334596
C	3.192799	-0.089691	0.863427
C	-0.589478	1.289854	-0.859033
C	-0.302334	1.423330	1.486330
C	4.436938	0.769833	0.689268
C	-0.903913	2.640103	-0.907550
C	-0.608938	2.772112	1.466099
C	-1.105628	-3.976525	-0.878441
C	-0.909931	3.377926	0.260698
C	-0.305440	-4.937527	0.776538
H	0.943015	-1.429557	-1.448777
H	1.624256	-2.232428	-0.065370
H	-1.566779	-1.402917	-0.886454
H	-1.971371	-1.431971	0.829894
H	3.167595	-0.685470	-1.191111
H	2.140682	0.676306	-0.849072
H	3.472205	-1.062235	1.278886
H	2.535101	0.371608	1.600298
H	0.370415	-2.026956	1.968768
H	-0.069678	0.961250	2.432844
H	4.183022	1.760515	0.308572
H	4.961983	0.908105	1.634666
H	5.139506	0.319767	-0.014467
H	-1.139191	3.106526	-1.853396
H	-0.612893	3.342788	2.383916
H	-1.509090	-3.722410	-1.846579
H	0.089821	-5.705573	1.422308

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	C13	1.739542
Cl2	C19	1.723926
O3	C7	1.404956
O3	H29	0.969627
N4	C9	1.444940
N4	N5	1.337319
N4	C18	1.337152
N5	C20	1.313200
N6	C20	1.344373
N6	C18	1.310394
C7	C9	1.547503
C7	C8	1.544054
C7	C11	1.529303
C8	C10	1.526471
C8	H22	1.094642
C8	H21	1.090504
C9	H24	1.091750
C9	H23	1.087321
C10	C12	1.524559
C10	H25	1.094749
C10	H26	1.094150
C11	C13	1.396516
C11	C14	1.394979
C12	C15	1.522168
C12	H27	1.093854
C12	H28	1.090111
C13	C16	1.387226
C14	C17	1.383340
C14	H30	1.078673
C15	H33	1.091515
C15	H31	1.091262
C15	H32	1.090215
C16	C19	1.381746
C16	H34	1.080523
C17	C19	1.382244
C17	H35	1.080775
C18	H36	1.079188
C20	H37	1.078492

Total SCF energy

	Value	Units
Total Energy	-1703.69178123	Eh
Nuclear Repulsion	1864.45850923	Eh
Electronic Energy	-3568.15029047	Eh
One Electron Energy	-6040.56662890	Eh
Two Electron Energy	2472.41633844	Eh
Potential Energy	-3402.65328984	Eh
Kinetic Energy	1698.96150861	Eh
Virial Ratio	2.00278421
Dispersion correction	-0.020844450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.21084	-23.40469	-0.19385
y	-15.33270	15.48788	0.15518
z	8.20324	-8.32733	-0.12409
μ [Debye]			0.70558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69178123	Eh
Final Single Point Energy	-1703.71262568
Nuclear Repulsion	1864.45850923	Eh
Dispersion correction	-0.020844450	Eh

Report data

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