metconazole_cis_CONF18_gas

Title:	metconazole_cis_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207792
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF18_gas
Cl	4.982085	2.444588	1.989622
O	-2.418625	-0.320293	-1.911384
N	-1.101691	-2.658082	-0.652016
N	-0.838065	-2.735091	-1.959616
N	0.824052	-3.660560	-0.782168
C	-2.312278	-0.487670	-0.521436
C	-3.548910	0.218857	0.109955
C	-1.093891	0.297823	0.057748
C	-3.117711	1.686066	0.024188
C	-1.653522	1.683576	0.460787
C	-2.281826	-1.980254	-0.164571
C	0.102176	0.412523	-0.899277
C	-3.735117	-0.164357	1.583596
C	-4.852851	-0.051589	-0.631746
C	1.329944	0.933494	-0.204532
C	-0.098373	-3.213244	0.035455
C	1.679245	2.279136	-0.234531
C	2.151507	0.064137	0.509235
C	2.796077	2.753241	0.437246
C	3.271889	0.517002	1.185202
C	0.326827	-3.343754	-1.990923
C	3.585221	1.866649	1.149319
H	-0.744340	-0.220114	0.958526
H	-3.744071	2.335057	0.640088
H	-3.208776	2.036588	-1.005915
H	-1.097432	2.499321	-0.001679
H	-1.564367	1.837123	1.537067
H	-3.160618	-2.482648	-0.574704
H	-2.289904	-2.118774	0.914827
H	-0.165154	1.067211	-1.731363
H	0.349945	-0.554171	-1.340735
H	-4.122738	-1.178020	1.702089
H	-2.818880	-0.087082	2.171771
H	-4.465338	0.502270	2.044713
H	-4.806344	0.264296	-1.671176
H	-5.122015	-1.110410	-0.614912
H	-5.670360	0.490676	-0.152141
H	-1.842963	-0.954716	-2.359605
H	-0.084392	-3.274338	1.113083
H	1.075963	2.977807	-0.801238
H	1.925129	-0.996215	0.520172
H	3.052801	3.802965	0.400977
H	3.902322	-0.174283	1.727298
H	0.829059	-3.564609	-2.919433

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	1.729552
O2	C6	1.404023
O2	H38	0.966841
N3	C11	1.445604
N3	C16	1.336962
N3	N4	1.336131
N4	C21	1.314695
N5	C21	1.344874
N5	C16	1.311284
C6	C8	1.561064
C6	C7	1.557913
C6	C11	1.534955
C7	C13	1.533996
C7	C9	1.531663
C7	C14	1.524311
C8	C10	1.547882
C8	C12	1.536108
C8	H23	1.096287
C9	C10	1.527899
C9	H24	1.092176
C9	H25	1.091911
C10	H27	1.090827
C10	H26	1.090207
C11	H28	1.092192
C11	H29	1.088280
C12	C15	1.503827
C12	H30	1.091993
C12	H31	1.091225
C13	H32	1.091697
C13	H33	1.091518
C13	H34	1.090983
C14	H36	1.092627
C14	H37	1.091968
C14	H35	1.087364
C15	C18	1.392914
C15	C17	1.390562
C16	H39	1.079449
C17	C19	1.386857
C17	H40	1.083165
C18	C20	1.384657
C18	H41	1.084303
C19	C22	1.384139
C19	H42	1.081269
C20	C22	1.386006
C20	H43	1.081290
C21	H44	1.078492

Total SCF energy

	Value	Units
Total Energy	-1360.82810700	Eh
Nuclear Repulsion	1996.79515977	Eh
Electronic Energy	-3357.62326677	Eh
One Electron Energy	-5825.64007820	Eh
Two Electron Energy	2468.01681143	Eh
Potential Energy	-2716.96400864	Eh
Kinetic Energy	1356.13590163	Eh
Virial Ratio	2.00345998
Dispersion correction	-0.025940207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.33868	37.10723	-1.23145
y	-2.15656	1.95445	-0.20211
z	-2.42759	2.92811	0.50052
μ [Debye]			3.41759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.828107	Eh
Final Single Point Energy	-1360.85404721
Nuclear Repulsion	1996.79515977	Eh
Dispersion correction	-0.025940207	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License