hexaconazole_CONF1_gas

Title:	hexaconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208984
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_CONF1_gas
Cl	0.124246	0.140986	-2.510679
Cl	-2.676297	3.651897	0.320180
O	1.317610	-1.474560	1.660030
N	-0.807171	-2.568210	-0.097535
N	-1.140902	-2.819691	1.172849
N	-2.974260	-2.727661	-0.103601
C	1.123341	-1.089203	0.324603
C	2.509049	-0.732569	-0.227730
C	0.565605	-2.303774	-0.448769
C	3.196369	0.417677	0.497242
C	0.162432	0.108689	0.248972
C	4.590430	0.688919	-0.056074
C	-0.320692	0.697330	-0.920563
C	-0.265643	0.692013	1.440782
C	5.281835	1.850132	0.643113
C	-1.189774	1.778539	-0.908487
C	-1.128202	1.772047	1.485661
C	-1.915480	-2.504350	-0.842870
C	-1.593980	2.310550	0.300944
C	-2.450019	-2.909410	1.121044
H	2.430900	-0.494419	-1.290126
H	3.132475	-1.630174	-0.156022
H	1.172892	-3.175341	-0.196972
H	0.612650	-2.168695	-1.524815
H	2.592528	1.325731	0.407147
H	3.265118	0.196908	1.564820
H	4.524249	0.895767	-1.128655
H	5.202772	-0.212828	0.040091
H	0.536635	-1.970210	1.953792
H	0.103754	0.291553	2.372671
H	5.391437	1.659699	1.711815
H	6.277625	2.027526	0.236596
H	4.711826	2.773901	0.532303
H	-1.544352	2.198846	-1.838652
H	-1.432429	2.187652	2.435861
H	-1.901473	-2.294314	-1.901144
H	-3.042455	-3.115433	1.998453

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	1.742400
Cl2	C19	1.723657
O3	C7	1.403426
O3	H29	0.970509
N4	C9	1.441460
N4	N5	1.337346
N4	C18	1.337143
N5	C20	1.313210
N6	C20	1.344476
N6	C18	1.310497
C7	C9	1.544136
C7	C11	1.537534
C7	C8	1.533769
C8	C10	1.523502
C8	H22	1.095215
C8	H21	1.091562
C9	H23	1.091709
C9	H24	1.085511
C10	C12	1.524184
C10	H25	1.094213
C10	H26	1.092332
C11	C13	1.395607
C11	C14	1.394248
C12	C15	1.521617
C12	H27	1.094347
C12	H28	1.094239
C13	C16	1.387250
C14	C17	1.382930
C14	H30	1.079463
C15	H33	1.091118
C15	H31	1.091055
C15	H32	1.090102
C16	C19	1.381717
C16	H34	1.080551
C17	C19	1.382204
C17	H35	1.080815
C18	H36	1.079007
C20	H37	1.078551

Total SCF energy

	Value	Units
Total Energy	-1703.69511923	Eh
Nuclear Repulsion	1889.34267381	Eh
Electronic Energy	-3593.03779305	Eh
One Electron Energy	-6090.38662029	Eh
Two Electron Energy	2497.34882724	Eh
Potential Energy	-3402.66322355	Eh
Kinetic Energy	1698.96810432	Eh
Virial Ratio	2.00278229
Dispersion correction	-0.020860975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.60587	-32.86747	0.73839
y	-6.78039	6.63872	-0.14166
z	7.87764	-8.20152	-0.32388
μ [Debye]			2.08085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69511923	Eh
Final Single Point Energy	-1703.71598021
Nuclear Repulsion	1889.34267381	Eh
Dispersion correction	-0.020860975	Eh

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