metconazole_cis_CONF29_gas

Title:	metconazole_cis_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207784
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_cis_CONF29_gas
Cl	5.117584	0.744790	0.629052
O	-1.294985	0.338031	-1.448873
N	-0.382986	-2.078369	-0.213123
N	-1.043617	-3.216250	0.016518
N	0.433466	-3.497846	-1.645840
C	-1.665190	0.078684	-0.114056
C	-3.161640	-0.365654	-0.033962
C	-1.640712	1.435826	0.640678
C	-3.879435	0.974122	-0.238474
C	-3.083497	1.986060	0.579403
C	-0.637638	-0.869352	0.532481
C	-0.629913	2.468572	0.122047
C	-3.500130	-0.938092	1.345659
C	-3.602162	-1.376467	-1.091399
C	0.814292	2.067124	0.231230
C	0.497697	-2.265235	-1.206814
C	1.551953	1.684498	-0.884907
C	1.448432	2.046051	1.470816
C	2.873875	1.281074	-0.771925
C	2.766397	1.639824	1.604746
C	-0.523386	-4.037690	-0.865115
C	3.473400	1.254226	0.477004
H	-1.385856	1.225603	1.685678
H	-4.930907	0.920645	0.051488
H	-3.854825	1.244721	-1.296650
H	-3.113651	2.980104	0.129897
H	-3.495173	2.091699	1.584496
H	-0.939540	-1.156816	1.537180
H	0.314514	-0.347986	0.621578
H	-0.783118	3.380520	0.707039
H	-0.870399	2.727915	-0.909681
H	-3.169698	-0.300376	2.168046
H	-4.581389	-1.048543	1.443949
H	-3.061558	-1.926207	1.489298
H	-3.103004	-2.338478	-0.986663
H	-4.673070	-1.561158	-0.987219
H	-3.462382	-1.011121	-2.111342
H	-1.474562	-0.441205	-1.983260
H	1.165384	-1.489587	-1.550660
H	1.082734	1.692700	-1.859693
H	0.903298	2.352194	2.356462
H	3.435529	0.991573	-1.649798
H	3.241989	1.627678	2.575794
H	-0.842608	-5.065286	-0.941913

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	1.728000
O2	C6	1.409273
O2	H38	0.961783
N3	C11	1.443085
N3	C16	1.340874
N3	N4	1.335643
N4	C21	1.312509
N5	C21	1.347787
N5	C16	1.310038
C6	C7	1.563078
C6	C8	1.553080
C6	C11	1.540339
C7	C9	1.533641
C7	C13	1.531540
C7	C14	1.527735
C8	C10	1.545361
C8	C12	1.535336
C8	H23	1.095979
C9	C10	1.525273
C9	H25	1.092504
C9	H24	1.092031
C10	H26	1.091370
C10	H27	1.091260
C11	H29	1.089199
C11	H28	1.087750
C12	C15	1.502934
C12	H30	1.094229
C12	H31	1.090667
C13	H32	1.091873
C13	H33	1.091321
C13	H34	1.090573
C14	H37	1.092383
C14	H36	1.091700
C14	H35	1.088850
C15	C18	1.392534
C15	C17	1.391513
C16	H39	1.079660
C17	C19	1.386720
C17	H40	1.081869
C18	C20	1.385637
C18	H41	1.084096
C19	C22	1.385632
C19	H42	1.081632
C20	C22	1.385764
C20	H43	1.081328
C21	H44	1.078774

Total SCF energy

	Value	Units
Total Energy	-1360.82567380	Eh
Nuclear Repulsion	2037.05417032	Eh
Electronic Energy	-3397.87984412	Eh
One Electron Energy	-5906.18161366	Eh
Two Electron Energy	2508.30176954	Eh
Potential Energy	-2716.97179946	Eh
Kinetic Energy	1356.14612566	Eh
Virial Ratio	2.00345062
Dispersion correction	-0.027318958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.78129	37.67760	-1.10368
y	3.34017	-2.36040	0.97977
z	1.25161	-0.76504	0.48657
μ [Debye]			3.94987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8256738	Eh
Final Single Point Energy	-1360.85299276
Nuclear Repulsion	2037.05417032	Eh
Dispersion correction	-0.027318958	Eh

Report data

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