metconazole_trans_CONF3_gas

Title:	metconazole_trans_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436259
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_CONF3_gas
Cl	5.002524	0.400311	-0.385896
O	-2.648220	-1.368567	0.942480
N	-0.079243	-1.470357	-0.418078
N	-0.069256	-2.110447	0.755598
N	1.900303	-2.363591	-0.265939
C	-2.256735	-0.316200	0.096333
C	-3.586910	0.170451	-0.554921
C	-1.783296	0.874202	0.989743
C	-4.241281	0.876295	0.640195
C	-3.102001	1.606136	1.355280
C	-1.266446	-0.826454	-0.956640
C	-0.771245	1.894691	0.444978
C	-4.456121	-0.970470	-1.079865
C	-3.376195	1.162433	-1.703277
C	0.655751	1.468681	0.232384
C	1.106244	-1.636537	-1.013675
C	1.388820	0.832769	1.231493
C	1.309615	1.776435	-0.956025
C	2.719813	0.502118	1.048114
C	2.646085	1.460728	-1.154831
C	1.136692	-2.626499	0.806762
C	3.344862	0.818526	-0.148327
H	-1.347647	0.435975	1.891272
H	-4.697567	0.136469	1.298273
H	-5.035175	1.556327	0.323291
H	-3.052078	2.645508	1.020370
H	-3.257746	1.643117	2.433355
H	-0.918831	-0.015485	-1.596059
H	-1.783133	-1.550275	-1.592617
H	-0.757983	2.718170	1.167624
H	-1.142259	2.342935	-0.478195
H	-5.406088	-0.570967	-1.440760
H	-3.992855	-1.486953	-1.924028
H	-4.673428	-1.709402	-0.312949
H	-2.822839	2.056769	-1.421543
H	-2.864808	0.709361	-2.555255
H	-4.347669	1.500040	-2.068086
H	-1.844682	-1.787265	1.289165
H	1.349414	-1.205529	-1.971957
H	0.917133	0.582538	2.173466
H	0.769395	2.286619	-1.745543
H	3.269239	-0.006058	1.828026
H	3.137578	1.713623	-2.084477
H	1.470101	-3.210058	1.650424

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	1.726032
O2	C6	1.405952
O2	H38	0.970140
N3	C16	1.337061
N3	N4	1.336911
N3	C11	1.453998
N4	C21	1.312722
N5	C21	1.342725
N5	C16	1.310819
C6	C7	1.558950
C6	C11	1.532900
C6	C8	1.561852
C7	C13	1.527349
C7	C9	1.534510
C7	C14	1.532041
C8	H23	1.092972
C8	C10	1.551879
C8	C12	1.537015
C9	C10	1.530351
C9	H25	1.092309
C9	H24	1.090232
C10	H26	1.093138
C10	H27	1.089894
C11	H29	1.093320
C11	H28	1.089662
C12	H31	1.091248
C12	C15	1.504327
C12	H30	1.095678
C13	H33	1.092694
C13	H32	1.091918
C13	H34	1.086924
C14	H35	1.088767
C14	H36	1.092089
C14	H37	1.091250
C15	C17	1.392836
C15	C18	1.390887
C16	H39	1.078519
C17	C19	1.383655
C17	H40	1.082782
C18	C20	1.387569
C18	H41	1.084188
C19	C22	1.386460
C19	H42	1.080914
C20	H43	1.081556
C20	C22	1.383388
C21	H44	1.078642

Total SCF energy

	Value	Units
Total Energy	-1360.81936302	Eh
Nuclear Repulsion	2089.30850362	Eh
Electronic Energy	-3450.12786665	Eh
One Electron Energy	-6011.04703173	Eh
Two Electron Energy	2560.91916509	Eh
Potential Energy	-2716.97209355	Eh
Kinetic Energy	1356.15273053	Eh
Virial Ratio	2.00344108
Dispersion correction	-0.029312802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.22601	40.38462	-0.84139
y	7.48436	-6.64182	0.84254
z	-2.69946	2.23848	-0.46098
μ [Debye]			3.24547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81936302	Eh
Final Single Point Energy	-1360.84867583
Nuclear Repulsion	2089.30850362	Eh
Dispersion correction	-0.029312802	Eh

Report data

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