metconazole_trans_CONF10_gas

Title:	metconazole_trans_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465619
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_CONF10_gas
Cl	-4.740459	0.548634	-1.130784
O	2.420673	0.083548	1.981583
N	0.078692	1.277234	0.897526
N	-0.935588	1.924190	0.304416
N	-1.504774	1.281165	2.299332
C	2.192404	-0.052654	0.586112
C	3.546220	-0.096754	-0.230249
C	1.586489	-1.468353	0.440292
C	3.856854	-1.611843	-0.348091
C	2.846538	-2.334053	0.536796
C	1.328524	1.127098	0.144977
C	0.810834	-1.768341	-0.851430
C	4.677129	0.632200	0.503129
C	3.439765	0.531811	-1.625354
C	-0.578893	-1.194519	-0.935173
C	-0.246503	0.885698	2.108298
C	-0.973975	-0.402657	-2.008045
C	-1.528173	-1.485490	0.043305
C	-2.256024	0.120341	-2.094507
C	-2.812911	-0.972568	-0.024635
C	-1.900953	1.911458	1.161271
C	-3.165996	-0.155382	-1.090167
H	0.922752	-1.675405	1.285935
H	4.886298	-1.835642	-0.066301
H	3.749714	-1.935835	-1.385661
H	2.668091	-3.362087	0.219968
H	3.193278	-2.376831	1.569471
H	1.021447	1.057678	-0.894423
H	1.877857	2.065306	0.260555
H	0.729619	-2.856926	-0.922077
H	1.380055	-1.471814	-1.733792
H	4.965340	0.146901	1.437745
H	5.571710	0.631638	-0.118903
H	4.450753	1.685293	0.700476
H	4.369720	0.356919	-2.166589
H	2.643285	0.103385	-2.233806
H	3.298277	1.613914	-1.595815
H	3.155057	0.684041	2.142666
H	0.384698	0.360627	2.804802
H	-0.270063	-0.187865	-2.803990
H	-1.274879	-2.148748	0.862902
H	-2.538350	0.741533	-2.933092
H	-3.546365	-1.227500	0.729149
H	-2.880420	2.331419	1.000843
H	-2.054557	1.119714	3.130446

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	1.725173
O2	C6	1.420562
O2	H38	0.962216
N3	N4	1.341304
N3	C16	1.313401
N3	C11	1.466612
N4	C21	1.290849
N5	C21	1.359930
N5	C16	1.332717
N5	H45	1.009494
C6	C8	1.546803
C6	C7	1.581521
C6	C11	1.527319
C7	C9	1.551088
C7	C14	1.533866
C7	C13	1.532375
C8	C10	1.531820
C8	C12	1.536287
C8	H23	1.094774
C9	H25	1.092246
C9	H24	1.090526
C9	C10	1.524910
C10	H26	1.090448
C10	H27	1.090173
C11	H28	1.086033
C11	H29	1.093325
C12	C15	1.505864
C12	H30	1.093894
C12	H31	1.091102
C13	H32	1.091828
C13	H34	1.095078
C13	H33	1.089587
C14	H36	1.090020
C14	H35	1.090110
C14	H37	1.091713
C15	C17	1.390751
C15	C18	1.393993
C16	H39	1.076676
C17	C19	1.387318
C17	H40	1.084046
C18	H41	1.084347
C18	C20	1.385011
C19	H42	1.081116
C19	C22	1.383030
C20	H43	1.082190
C20	C22	1.388460
C21	H44	1.077711

Total SCF energy

	Value	Units
Total Energy	-1361.20090027	Eh
Nuclear Repulsion	2123.16936648	Eh
Electronic Energy	-3484.37026675	Eh
One Electron Energy	-6056.80965192	Eh
Two Electron Energy	2572.43938517	Eh
Potential Energy	-2717.69654066	Eh
Kinetic Energy	1356.49564038	Eh
Virial Ratio	2.00346869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.53181	-39.86708	0.66473
y	-6.58873	7.76713	1.17841
z	1.17241	1.23117	2.40358
μ [Debye]			7.01082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.20090027	Eh
Dispersion correction	-0.03055764	Eh
Final Single Point Energy	-1361.23145791	Eh
Nuclear Repulsion	2123.16936648	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License