metconazole_trans_CONF15_gas

Title:	metconazole_trans_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465582
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_trans_CONF15_gas
Cl	-5.057189	0.342273	-0.656526
O	2.035920	0.656937	1.542198
N	0.539490	1.710592	-0.167270
N	-0.631880	1.462546	0.420903
N	-0.246400	3.594286	0.627326
C	2.064199	-0.182357	0.407852
C	3.526857	-0.574393	0.034925
C	1.358012	-1.542973	0.741234
C	3.799439	-1.687597	1.053242
C	2.519114	-2.516332	1.066807
C	1.440002	0.694889	-0.694451
C	0.403479	-2.177079	-0.286345
C	4.513796	0.580762	0.158269
C	3.617027	-1.146642	-1.384988
C	-0.965742	-1.560580	-0.391366
C	0.751673	3.010282	-0.008990
C	-1.803556	-1.489930	0.725733
C	-1.455857	-1.066900	-1.599193
C	-3.065521	-0.914918	0.648897
C	-2.711804	-0.485240	-1.692512
C	-1.089187	2.614266	0.887971
C	-3.511196	-0.398080	-0.561821
H	0.775687	-1.367224	1.650952
H	4.014919	-1.267576	2.042284
H	4.678556	-2.277437	0.791519
H	2.576439	-3.298236	0.306842
H	2.362348	-3.029786	2.015043
H	0.921995	0.122402	-1.459671
H	2.215623	1.268757	-1.201240
H	0.275810	-3.222643	0.008813
H	0.864902	-2.215748	-1.275914
H	4.304524	1.389946	-0.546204
H	4.543572	1.013831	1.156695
H	5.520480	0.229658	-0.070081
H	2.957668	-1.996084	-1.557762
H	3.404361	-0.400446	-2.153329
H	4.632457	-1.496159	-1.572434
H	2.524649	0.251306	2.264716
H	1.642175	3.499388	-0.371656
H	-1.479326	-1.905726	1.672659
H	-1.018608	0.517881	0.478056
H	-3.704573	-0.883851	1.521275
H	-3.069423	-0.106379	-2.640177
H	-2.034790	2.703650	1.399294
H	-0.852270	-1.146928	-2.496216

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.716737
O2	H38	0.961990
O2	C6	1.411366
N3	N4	1.334010
N3	C16	1.326374
N3	C11	1.456192
N4	H41	1.022359
N4	C21	1.324289
N5	C21	1.318584
N5	C16	1.319890
C6	C11	1.540862
C6	C8	1.568796
C6	C7	1.559530
C7	C14	1.533542
C7	C9	1.533132
C7	C13	1.524351
C8	C10	1.549704
C8	H23	1.094339
C8	C12	1.539202
C9	H24	1.095926
C9	H25	1.090531
C9	C10	1.525194
C10	H27	1.089661
C10	H26	1.091882
C11	H28	1.087030
C11	H29	1.089838
C12	H30	1.093902
C12	H31	1.092544
C12	C15	1.505280
C13	H33	1.088710
C13	H32	1.093095
C13	H34	1.090335
C14	H36	1.091963
C14	H37	1.090136
C14	H35	1.089108
C15	C18	1.393836
C15	C17	1.398154
C16	H39	1.078770
C17	H40	1.083827
C17	C19	1.388920
C18	C20	1.387242
C18	H45	1.084146
C19	H42	1.081848
C19	C22	1.389815
C20	H43	1.081432
C20	C22	1.387475
C21	H44	1.078706

Total SCF energy

	Value	Units
Total Energy	-1361.19225266	Eh
Nuclear Repulsion	2087.49798805	Eh
Electronic Energy	-3448.69024071	Eh
One Electron Energy	-5984.24346049	Eh
Two Electron Energy	2535.55321979	Eh
Potential Energy	-2717.67306514	Eh
Kinetic Energy	1356.48081248	Eh
Virial Ratio	2.00347328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.79106	-39.45237	1.33869
y	-13.02995	13.17717	0.14722
z	0.68798	-0.62736	0.06063
μ [Debye]			3.42665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.19225266	Eh
Dispersion correction	-0.02877835	Eh
Final Single Point Energy	-1361.22103101	Eh
Nuclear Repulsion	2087.49798805	Eh

Report data

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