metconazole_trans_CONF78_gas

Title:	metconazole_trans_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207719
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_CONF78_gas
Cl	4.549262	3.895176	0.764629
O	-2.341458	-1.138759	1.440588
N	-1.156073	-2.869086	-0.627950
N	-0.306249	-3.150053	-1.622089
N	0.179137	-4.381738	0.184534
C	-2.213883	-0.697175	0.109356
C	-3.337176	0.299454	-0.341697
C	-0.957068	0.183611	0.002026
C	-2.671683	1.046547	-1.518124
C	-1.147434	0.920515	-1.323284
C	-2.222340	-1.915989	-0.830602
C	0.423184	-0.452884	0.178930
C	-3.673978	1.283183	0.786077
C	-4.648664	-0.364993	-0.764086
C	1.477444	0.609629	0.328528
C	-0.853246	-3.618171	0.442142
C	2.285481	0.980752	-0.740224
C	1.647884	1.276986	1.538402
C	3.230325	1.988364	-0.617350
C	2.587127	2.284595	1.682433
C	0.476139	-4.057313	-1.089045
C	3.373913	2.637094	0.597220
H	-1.055042	0.910176	0.814677
H	-2.998856	2.087057	-1.546828
H	-2.974238	0.611404	-2.473379
H	-0.701574	0.343497	-2.138134
H	-0.642201	1.885674	-1.320567
H	-2.155130	-1.617180	-1.875567
H	-3.172236	-2.445480	-0.718664
H	0.673256	-1.083360	-0.674544
H	0.426047	-1.091799	1.065108
H	-4.116901	0.788479	1.651343
H	-2.813475	1.848179	1.140520
H	-4.403777	2.008471	0.423073
H	-4.546837	-0.999978	-1.644005
H	-5.086431	-0.968062	0.037190
H	-5.386773	0.398842	-1.013328
H	-3.229246	-1.485086	1.572675
H	-1.390220	-3.569403	1.374679
H	2.179962	0.471361	-1.690579
H	1.038802	0.999739	2.391146
H	3.851696	2.263353	-1.458458
H	2.710969	2.789048	2.630849
H	1.289282	-4.501726	-1.641256

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	1.729810
O2	C6	1.408350
O2	H38	0.962059
N3	C11	1.444433
N3	C16	1.340869
N3	N4	1.337705
N4	C21	1.311254
N5	C21	1.347392
N5	C16	1.309661
C6	C7	1.567962
C6	C11	1.539188
C6	C8	1.538469
C7	C9	1.544348
C7	C13	1.533960
C7	C14	1.529674
C8	C12	1.530201
C8	C10	1.528304
C8	H23	1.094485
C9	C10	1.541811
C9	H25	1.092429
C9	H24	1.091113
C10	H26	1.093490
C10	H27	1.089403
C11	H29	1.093249
C11	H28	1.088924
C12	C15	1.504253
C12	H31	1.092489
C12	H30	1.090162
C13	H34	1.091064
C13	H32	1.090687
C13	H33	1.088722
C14	H36	1.094246
C14	H37	1.091041
C14	H35	1.089877
C15	C18	1.392196
C15	C17	1.390283
C16	H39	1.077193
C17	C19	1.386762
C17	H40	1.083415
C18	C20	1.384990
C18	H41	1.083983
C19	C22	1.384431
C19	H42	1.081288
C20	C22	1.385992
C20	H43	1.081343
C21	H44	1.078722

Total SCF energy

	Value	Units
Total Energy	-1360.81937968	Eh
Nuclear Repulsion	1983.21386563	Eh
Electronic Energy	-3344.03324531	Eh
One Electron Energy	-5798.57283603	Eh
Two Electron Energy	2454.53959072	Eh
Potential Energy	-2716.95885801	Eh
Kinetic Energy	1356.13947833	Eh
Virial Ratio	2.00345090
Dispersion correction	-0.025563331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.54038	34.44666	-2.09372
y	-5.80069	6.15853	0.35784
z	-5.63601	5.42520	-0.21082
μ [Debye]			5.42550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81937968	Eh
Final Single Point Energy	-1360.84494301
Nuclear Repulsion	1983.21386563	Eh
Dispersion correction	-0.025563331	Eh

Report data

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