metconazole_trans_CONF17_gas

Title:	metconazole_trans_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436266
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_trans_CONF17_gas
Cl	4.573556	4.736759	0.983271
O	-1.625051	-1.569579	1.590672
N	-1.564723	-3.387281	-0.572427
N	-2.044934	-3.696347	-1.782162
N	-2.850192	-5.109421	-0.241695
C	-1.278557	-1.069691	0.311699
C	-2.509476	-0.414530	-0.388787
C	-0.249469	0.104326	0.485944
C	-2.517958	0.975208	0.268186
C	-1.056472	1.403808	0.292365
C	-0.661895	-2.274371	-0.395642
C	1.016844	0.073425	-0.382100
C	-3.839372	-1.132803	-0.174256
C	-2.280637	-0.261145	-1.896522
C	1.927102	1.227948	-0.063352
C	-2.056165	-4.241977	0.335402
C	2.640315	1.257998	1.132273
C	2.062152	2.306305	-0.929520
C	3.454417	2.328238	1.461010
C	2.872395	3.388161	-0.618555
C	-2.812687	-4.730197	-1.534430
C	3.563309	3.393843	0.580522
H	0.090676	0.037876	1.523579
H	-2.928694	0.922549	1.284345
H	-3.159523	1.676212	-0.269272
H	-0.794871	1.880019	-0.655173
H	-0.839185	2.140062	1.065772
H	0.196127	-2.620519	0.185612
H	-0.299537	-2.013231	-1.386458
H	0.755969	0.103130	-1.443270
H	1.563402	-0.859971	-0.223560
H	-4.647525	-0.523666	-0.584538
H	-3.880701	-2.096605	-0.678682
H	-4.068885	-1.298080	0.878161
H	-1.332159	0.217041	-2.145107
H	-2.311694	-1.223358	-2.407220
H	-3.069287	0.359775	-2.325384
H	-2.147675	-0.915262	2.061793
H	-1.812550	-4.193904	1.383693
H	2.565230	0.427364	1.824636
H	1.528345	2.306442	-1.872239
H	4.003047	2.334284	2.392733
H	2.965367	4.218112	-1.305233
H	-3.356875	-5.233459	-2.318256

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	1.728071
O2	H38	0.960844
O2	C6	1.416234
N3	C16	1.340214
N3	N4	1.337753
N3	C11	1.443925
N4	C21	1.311359
N5	C16	1.309954
N5	C21	1.347732
C6	C7	1.560474
C6	C8	1.570891
C6	C11	1.527042
C7	C13	1.526618
C7	C14	1.532697
C7	C9	1.537224
C8	C10	1.541876
C8	H23	1.093984
C8	C12	1.535579
C9	C10	1.523228
C9	H25	1.091730
C9	H24	1.097295
C10	H26	1.092264
C10	H27	1.089698
C11	H29	1.086837
C11	H28	1.092647
C12	C15	1.504358
C12	H30	1.093170
C12	H31	1.093201
C13	H32	1.092012
C13	H34	1.089759
C13	H33	1.088608
C14	H35	1.090902
C14	H37	1.091528
C14	H36	1.089785
C15	C17	1.392514
C15	C18	1.389726
C16	H39	1.077299
C17	C19	1.384285
C17	H40	1.083954
C18	C20	1.386941
C18	H41	1.083360
C19	C22	1.386590
C19	H42	1.081267
C20	C22	1.383900
C20	H43	1.081198
C21	H44	1.078794

Total SCF energy

	Value	Units
Total Energy	-1360.82137178	Eh
Nuclear Repulsion	1953.83424390	Eh
Electronic Energy	-3314.65561568	Eh
One Electron Energy	-5739.54758165	Eh
Two Electron Energy	2424.89196597	Eh
Potential Energy	-2716.95933071	Eh
Kinetic Energy	1356.13795893	Eh
Virial Ratio	2.00345349
Dispersion correction	-0.025508665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.11072	26.16869	0.05796
y	-10.27310	11.24664	0.97354
z	-6.05588	6.26444	0.20856
μ [Debye]			2.53496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82137178	Eh
Final Single Point Energy	-1360.84688045
Nuclear Repulsion	1953.8342439	Eh
Dispersion correction	-0.025508665	Eh

Report data

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