metconazole_trans_CONF9_gas

Title:	metconazole_trans_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207717
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_trans_CONF9_gas
Cl	4.356432	4.871687	1.172525
O	-1.127129	-1.610854	1.364702
N	-1.598110	-3.254497	-1.031160
N	-1.886826	-3.931443	0.082809
N	-2.656323	-5.033571	-1.701267
C	-1.261860	-1.019758	0.105759
C	-2.651597	-0.343856	-0.154907
C	-0.310283	0.195206	0.051567
C	-2.325973	0.692354	-1.248493
C	-0.839516	1.068584	-1.087081
C	-0.841872	-2.017769	-0.995330
C	1.186846	-0.108058	-0.012530
C	-3.124843	0.367246	1.119225
C	-3.784532	-1.269333	-0.594204
C	2.006139	1.119579	0.273288
C	-2.061395	-3.931174	-2.086827
C	2.187343	1.555792	1.583086
C	2.570833	1.872456	-0.749510
C	2.905913	2.704433	1.868502
C	3.292680	3.026577	-0.484483
C	-2.527596	-4.987071	-0.364499
C	3.455463	3.436632	0.827611
H	-0.472222	0.718018	0.998434
H	-2.984502	1.559057	-1.171080
H	-2.508141	0.269605	-2.240310
H	-0.288661	0.871775	-2.011743
H	-0.694823	2.127652	-0.875553
H	0.205591	-2.284669	-0.844399
H	-0.924451	-1.568211	-1.986196
H	1.463870	-0.498401	-0.996227
H	1.424807	-0.884884	0.719405
H	-4.052364	0.903308	0.909964
H	-3.324407	-0.341481	1.921627
H	-2.414270	1.100168	1.500593
H	-3.972763	-2.063071	0.129992
H	-4.708507	-0.694576	-0.684006
H	-3.612413	-1.728186	-1.567484
H	-1.496591	-2.506591	1.337261
H	-1.948760	-3.587213	-3.103669
H	1.761749	0.983851	2.399474
H	2.449799	1.554608	-1.778182
H	3.041899	3.026694	2.891633
H	3.726982	3.599717	-1.291936
H	-2.908642	-5.746126	0.300042

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	1.729189
O2	C6	1.397313
O2	H38	0.969330
N3	C11	1.450061
N3	C16	1.336771
N3	N4	1.335118
N4	C21	1.313401
N5	C21	1.343757
N5	C16	1.310677
C6	C7	1.567214
C6	C11	1.544284
C6	C8	1.544206
C7	C9	1.541328
C7	C13	1.533962
C7	C14	1.527426
C8	C10	1.529508
C8	C12	1.528880
C8	H23	1.093670
C9	C10	1.541803
C9	H25	1.093436
C9	H24	1.091250
C10	H26	1.094155
C10	H27	1.089635
C11	H28	1.091419
C11	H29	1.091209
C12	C15	1.503338
C12	H30	1.093970
C12	H31	1.093532
C13	H32	1.091535
C13	H34	1.089739
C13	H33	1.089022
C14	H36	1.091852
C14	H35	1.090830
C14	H37	1.089699
C15	C17	1.392368
C15	C18	1.389899
C16	H39	1.079335
C17	C19	1.384623
C17	H40	1.083852
C18	C20	1.386830
C18	H41	1.083440
C19	C22	1.386209
C19	H42	1.081268
C20	C22	1.384281
C20	H43	1.081244
C21	H44	1.078413

Total SCF energy

	Value	Units
Total Energy	-1360.82449462	Eh
Nuclear Repulsion	1949.38062594	Eh
Electronic Energy	-3310.20512055	Eh
One Electron Energy	-5730.74789318	Eh
Two Electron Energy	2420.54277263	Eh
Potential Energy	-2716.96523505	Eh
Kinetic Energy	1356.14074044	Eh
Virial Ratio	2.00345374
Dispersion correction	-0.024937085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.90881	26.63141	-0.27741
y	-11.43298	11.46400	0.03102
z	-6.51676	5.70118	-0.81558
μ [Debye]			2.19110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82449462	Eh
Final Single Point Energy	-1360.8494317
Nuclear Repulsion	1949.38062594	Eh
Dispersion correction	-0.024937085	Eh

Report data

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