metconazole_trans_CONF5_gas

Title:	metconazole_trans_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436256
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_CONF5_gas
Cl	5.306503	1.509037	0.732334
O	-1.628008	-0.836096	1.638691
N	-0.534886	-2.104193	-0.789700
N	-0.630216	-3.031878	0.166469
N	-0.588835	-4.005608	-1.845483
C	-1.658819	-0.210251	0.377219
C	-3.060728	-0.400506	-0.294784
C	-1.581625	1.322764	0.698878
C	-3.901194	0.609420	0.497057
C	-3.025970	1.849167	0.583139
C	-0.466309	-0.695387	-0.458901
C	-0.622514	2.212099	-0.099920
C	-3.664809	-1.797556	-0.176452
C	-3.041379	-0.004565	-1.775148
C	0.855450	2.015675	0.121053
C	-0.507894	-2.704303	-1.983996
C	1.392589	1.856855	1.396042
C	1.735925	2.023437	-0.956130
C	2.755214	1.701848	1.590951
C	3.102541	1.871570	-0.781419
C	-0.665292	-4.156224	-0.511862
C	3.606584	1.707846	0.497643
H	-1.281513	1.369665	1.747195
H	-4.101071	0.213133	1.495110
H	-4.867618	0.799631	0.024688
H	-3.141060	2.458139	-0.318225
H	-3.285999	2.495184	1.422503
H	0.457738	-0.527862	0.094561
H	-0.385301	-0.155281	-1.400895
H	-0.866699	3.246402	0.167447
H	-0.840206	2.143544	-1.170270
H	-3.156947	-2.542397	-0.789415
H	-3.677818	-2.152031	0.853404
H	-4.702314	-1.769071	-0.516144
H	-2.522167	-0.742274	-2.388771
H	-4.062341	0.052234	-2.157036
H	-2.579133	0.965405	-1.963811
H	-1.458344	-1.781819	1.517629
H	-0.423977	-2.163193	-2.914091
H	0.743260	1.844721	2.262019
H	1.349465	2.150440	-1.960797
H	3.152394	1.575122	2.588599
H	3.768373	1.878102	-1.633340
H	-0.744959	-5.114004	-0.022496

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	1.727521
O2	C6	1.408525
O2	H38	0.968418
N3	C16	1.336863
N3	C11	1.448746
N3	N4	1.335645
N4	C21	1.313589
N5	C21	1.344275
N5	C16	1.311157
C6	C7	1.566248
C6	C8	1.568298
C6	C11	1.535101
C7	C13	1.526652
C7	C14	1.532521
C7	C9	1.534062
C8	H23	1.091437
C8	C10	1.541632
C8	C12	1.532609
C9	H24	1.092293
C9	C10	1.520000
C9	H25	1.092377
C10	H27	1.090635
C10	H26	1.093869
C11	H28	1.090068
C11	H29	1.088866
C12	C15	1.507246
C12	H30	1.095853
C12	H31	1.094412
C13	H33	1.089231
C13	H32	1.090154
C13	H34	1.092071
C14	H35	1.091022
C14	H36	1.091526
C14	H37	1.090920
C15	C17	1.392602
C15	C18	1.391265
C16	H39	1.079314
C17	C19	1.385194
C17	H40	1.082447
C18	C20	1.386083
C18	H41	1.083899
C19	H42	1.081255
C19	C22	1.385709
C20	H43	1.081270
C20	C22	1.384509
C21	H44	1.078503

Total SCF energy

	Value	Units
Total Energy	-1360.82353138	Eh
Nuclear Repulsion	2014.75856316	Eh
Electronic Energy	-3375.58209454	Eh
One Electron Energy	-5861.45532373	Eh
Two Electron Energy	2485.87322919	Eh
Potential Energy	-2716.96245444	Eh
Kinetic Energy	1356.13892306	Eh
Virial Ratio	2.00345437
Dispersion correction	-0.026495327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.73845	37.05595	-0.68250
y	1.72072	-0.74126	0.97946
z	-5.55017	5.01594	-0.53423
μ [Debye]			3.32436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82353138	Eh
Final Single Point Energy	-1360.8500267
Nuclear Repulsion	2014.75856316	Eh
Dispersion correction	-0.026495327	Eh

Report data

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