metconazole_trans_CONF24_gas

Title:	metconazole_trans_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207737
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_CONF24_gas
Cl	5.045295	1.424718	1.762231
O	-0.638959	-0.520003	1.052386
N	-0.750275	-1.932050	-1.540250
N	-0.160143	-2.691494	-0.614978
N	-0.657695	-3.923882	-2.411050
C	-1.508211	-0.107584	0.040772
C	-2.997851	-0.538041	0.275970
C	-1.615843	1.436492	0.084347
C	-3.775526	0.461973	-0.589980
C	-2.967942	1.771488	-0.566259
C	-0.947296	-0.510747	-1.339426
C	-0.473991	2.268698	-0.504554
C	-3.362278	-0.334629	1.752941
C	-3.353832	-1.979621	-0.077831
C	0.897232	2.031649	0.071768
C	-1.035612	-2.684068	-2.608111
C	1.129993	2.088717	1.443291
C	1.982881	1.786666	-0.760218
C	2.396470	1.906684	1.967355
C	3.261336	1.597013	-0.254744
C	-0.130909	-3.879275	-1.175311
C	3.459812	1.657826	1.112094
H	-1.670711	1.684594	1.147446
H	-4.797466	0.591383	-0.229058
H	-3.867230	0.086860	-1.613485
H	-2.827903	2.160517	-1.578335
H	-3.479694	2.559269	-0.012135
H	0.024923	-0.032414	-1.467060
H	-1.593648	-0.163704	-2.147153
H	-0.740515	3.320544	-0.352928
H	-0.435460	2.146977	-1.591587
H	-3.219442	0.688761	2.100090
H	-4.416714	-0.575516	1.899690
H	-2.778240	-0.984380	2.402587
H	-2.733831	-2.699422	0.458019
H	-4.389511	-2.177794	0.205372
H	-3.280045	-2.191461	-1.143917
H	-0.326245	-1.417259	0.862300
H	-1.515649	-2.294077	-3.492820
H	0.309537	2.272692	2.124614
H	1.837169	1.747580	-1.834004
H	2.557887	1.951800	3.035480
H	4.091666	1.404785	-0.920198
H	0.288865	-4.736310	-0.672637

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	1.729385
O2	C6	1.396084
O2	H38	0.969016
N3	C11	1.448879
N3	C16	1.336890
N3	N4	1.334593
N4	C21	1.313641
N5	C21	1.344077
N5	C16	1.311027
C6	C7	1.568324
C6	C8	1.548436
C6	C11	1.543409
C7	C13	1.534805
C7	C9	1.534495
C7	C14	1.526450
C8	C10	1.537427
C8	C12	1.530751
C8	H23	1.093044
C9	C10	1.538696
C9	H25	1.093930
C9	H24	1.091500
C10	H26	1.093276
C10	H27	1.090661
C11	H29	1.091161
C11	H28	1.091010
C12	C15	1.506185
C12	H30	1.095630
C12	H31	1.094505
C13	H33	1.091511
C13	H32	1.090065
C13	H34	1.088722
C14	H36	1.091837
C14	H35	1.090711
C14	H37	1.089431
C15	C17	1.392304
C15	C18	1.389551
C16	H39	1.079462
C17	C19	1.382658
C17	H40	1.082218
C18	C20	1.387775
C18	H41	1.084332
C19	C22	1.387119
C19	H42	1.081195
C20	C22	1.382511
C20	H43	1.081309
C21	H44	1.078610

Total SCF energy

	Value	Units
Total Energy	-1360.82056947	Eh
Nuclear Repulsion	2016.16816764	Eh
Electronic Energy	-3376.98873711	Eh
One Electron Energy	-5864.66404610	Eh
Two Electron Energy	2487.67530899	Eh
Potential Energy	-2716.95660825	Eh
Kinetic Energy	1356.13603878	Eh
Virial Ratio	2.00345432
Dispersion correction	-0.026054574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.00800	36.72000	-1.28800
y	0.58996	0.17551	0.76547
z	-4.95766	4.25712	-0.70054
μ [Debye]			4.20407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82056947	Eh
Final Single Point Energy	-1360.84662404
Nuclear Repulsion	2016.16816764	Eh
Dispersion correction	-0.026054574	Eh

Report data

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