triticonazole_Z_CONF26_gas

Title:	triticonazole_Z_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205597
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF26_gas
Cl	6.509756	1.762872	0.111961
O	-1.649556	-0.778357	1.522226
N	-3.035813	-2.140446	-0.694480
N	-3.442224	-2.613883	0.486187
N	-4.837242	-3.281260	-1.125692
C	-2.650028	0.977395	0.079922
C	-1.667895	-0.224832	0.244162
C	-2.074722	1.697158	-1.145392
C	-0.325344	0.420877	-0.076859
C	-0.550271	1.578912	-1.010862
C	-1.828676	-1.346372	-0.812811
C	-2.518359	1.879071	1.312250
C	-4.122527	0.629765	-0.104344
C	0.805355	-0.017783	0.479614
C	2.177002	0.461465	0.329348
C	-3.879656	-2.553030	-1.645773
C	3.147830	-0.080413	1.178584
C	2.603344	1.416845	-0.598293
C	-4.528352	-3.286567	0.182274
C	4.472967	0.308927	1.123428
C	3.926714	1.817044	-0.666379
C	4.858581	1.263893	0.196635
H	-2.409415	2.734201	-1.201566
H	-2.418237	1.217262	-2.066591
H	-0.117482	2.491823	-0.592116
H	-0.072105	1.431636	-1.983056
H	-0.968370	-2.012426	-0.716613
H	-1.811679	-0.942897	-1.825498
H	-1.485004	2.153919	1.528681
H	-3.081829	2.800513	1.153562
H	-2.913957	1.395853	2.204050
H	-4.326477	0.118491	-1.045126
H	-4.502654	0.010362	0.709169
H	-4.716879	1.545458	-0.112704
H	-2.340796	-1.455985	1.582163
H	0.700243	-0.840160	1.180626
H	-3.761392	-2.301691	-2.688773
H	2.853213	-0.826077	1.906771
H	1.908235	1.857724	-1.295577
H	-5.110620	-3.797784	0.932407
H	5.200451	-0.125975	1.794677
H	4.232917	2.556746	-1.393210

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	C22	1.727000
O2	C7	1.392901
O2	H35	0.969838
N3	C11	1.449736
N3	C16	1.336883
N3	N4	1.335398
N4	C19	1.313218
N5	C19	1.343955
N5	C16	1.310639
C6	C7	1.561060
C6	C8	1.533111
C6	C12	1.532641
C6	C13	1.524157
C7	C11	1.549482
C7	C9	1.523955
C8	C10	1.534937
C8	H24	1.094034
C8	H23	1.091161
C9	C10	1.504659
C9	C14	1.334378
C10	H25	1.093646
C10	H26	1.093387
C11	H27	1.092249
C11	H28	1.090237
C12	H30	1.091666
C12	H29	1.090966
C12	H31	1.088717
C13	H34	1.091704
C13	H33	1.090853
C13	H32	1.089985
C14	C15	1.460710
C14	H36	1.085712
C15	C17	1.399050
C15	C18	1.398226
C16	H37	1.079355
C17	C20	1.382250
C17	H38	1.083084
C18	C21	1.384234
C18	H39	1.078775
C19	H40	1.078461
C20	C22	1.385498
C20	H41	1.081179
C21	C22	1.385332
C21	H42	1.081297

Total SCF energy

	Value	Units
Total Energy	-1359.59945530	Eh
Nuclear Repulsion	1895.63633009	Eh
Electronic Energy	-3255.23578538	Eh
One Electron Energy	-5621.91844144	Eh
Two Electron Energy	2366.68265606	Eh
Potential Energy	-2714.58459725	Eh
Kinetic Energy	1354.98514196	Eh
Virial Ratio	2.00340543
Dispersion correction	-0.022748963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.12009	31.67735	-0.44274
y	4.82314	-4.51593	0.30720
z	-1.75074	0.97703	-0.77371
μ [Debye]			2.39661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.5994553	Eh
Final Single Point Energy	-1359.62220426
Nuclear Repulsion	1895.63633009	Eh
Dispersion correction	-0.022748963	Eh

Report data

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