metconazole_trans_CONF66_gas

Title:	metconazole_trans_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207723
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_CONF66_gas
Cl	4.532857	3.974753	0.862088
O	-2.396772	-1.302387	1.294925
N	-1.153469	-2.920006	-0.703549
N	-0.050609	-3.119231	-1.431327
N	-0.208052	-4.673397	0.173581
C	-2.153457	-0.726983	0.033569
C	-3.308699	0.258498	-0.339637
C	-0.929393	0.211023	0.018225
C	-2.672278	1.094855	-1.465442
C	-1.152588	1.102928	-1.207288
C	-2.089168	-1.861475	-1.012688
C	0.470888	-0.402023	0.090997
C	-3.655870	1.158775	0.853480
C	-4.606983	-0.412854	-0.786537
C	1.509328	0.667302	0.290031
C	-1.237238	-3.866329	0.244421
C	2.299597	1.104715	-0.766664
C	1.681876	1.275219	1.530204
C	3.229312	2.120180	-0.601835
C	2.606397	2.289201	1.716307
C	0.487580	-4.173152	-0.866703
C	3.376073	2.708879	0.642642
H	-1.034939	0.833824	0.913185
H	-3.095434	2.100196	-1.491775
H	-2.891381	0.652789	-2.440564
H	-0.611753	0.706394	-2.070533
H	-0.758853	2.104824	-1.039945
H	-1.822652	-1.491099	-2.001795
H	-3.073023	-2.322140	-1.092471
H	0.695896	-0.963291	-0.815371
H	0.537253	-1.120646	0.916966
H	-4.424628	1.871316	0.550397
H	-4.048385	0.583690	1.690445
H	-2.812725	1.744825	1.217846
H	-4.512146	-0.948117	-1.731773
H	-4.978458	-1.110602	-0.033583
H	-5.380518	0.341898	-0.936830
H	-1.559492	-1.461748	1.738027
H	-2.059745	-3.936965	0.938315
H	2.191258	0.643175	-1.740748
H	1.086590	0.948508	2.375361
H	3.836392	2.448159	-1.434330
H	2.731293	2.747462	2.687667
H	1.412542	-4.599117	-1.222540

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	1.728798
O2	C6	1.407590
O2	H38	0.960611
N3	C11	1.446232
N3	C16	1.342085
N3	N4	1.336283
N4	C21	1.311182
N5	C21	1.347716
N5	C16	1.309809
C6	C7	1.563662
C6	C11	1.544623
C6	C8	1.542214
C7	C9	1.540117
C7	C13	1.534456
C7	C14	1.528389
C8	C10	1.532055
C8	C12	1.530329
C8	H23	1.095433
C9	C10	1.541482
C9	H25	1.092836
C9	H24	1.091084
C10	H26	1.093130
C10	H27	1.089416
C11	H29	1.089288
C11	H28	1.089285
C12	C15	1.503805
C12	H31	1.096836
C12	H30	1.089566
C13	H32	1.091129
C13	H34	1.089546
C13	H33	1.088715
C14	H36	1.091689
C14	H37	1.091144
C14	H35	1.090400
C15	C18	1.391893
C15	C17	1.390129
C16	H39	1.078423
C17	C19	1.386617
C17	H40	1.083326
C18	C20	1.384750
C18	H41	1.084157
C19	C22	1.384496
C19	H42	1.081279
C20	C22	1.386105
C20	H43	1.081269
C21	H44	1.078713

Total SCF energy

	Value	Units
Total Energy	-1360.81957492	Eh
Nuclear Repulsion	1977.19555025	Eh
Electronic Energy	-3338.01512516	Eh
One Electron Energy	-5786.28088377	Eh
Two Electron Energy	2448.26575860	Eh
Potential Energy	-2716.96123219	Eh
Kinetic Energy	1356.14165727	Eh
Virial Ratio	2.00344943
Dispersion correction	-0.025417757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.68658	33.59535	-1.09123
y	-5.65080	6.19186	0.54107
z	-5.81409	5.56219	-0.25190
μ [Debye]			3.16144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81957492	Eh
Final Single Point Energy	-1360.84499267
Nuclear Repulsion	1977.19555025	Eh
Dispersion correction	-0.025417757	Eh

Report data

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