metconazole_trans_CONF58_gas

Title:	metconazole_trans_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207725
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_trans_CONF58_gas
Cl	4.515169	0.899874	2.443014
O	-1.130206	-0.662583	1.164819
N	-0.581822	-1.722590	-1.453915
N	-0.216581	-1.514748	-2.723667
N	1.336952	-2.729438	-1.659517
C	-1.939281	-0.240763	0.096014
C	-3.429259	-0.059221	0.554140
C	-1.622499	1.174781	-0.431603
C	-4.031023	0.785369	-0.590135
C	-2.858544	1.533922	-1.255350
C	-1.895195	-1.342098	-0.981123
C	-0.300148	1.461488	-1.144022
C	-3.492501	0.707782	1.881294
C	-4.201323	-1.361762	0.767153
C	0.912366	1.328884	-0.256606
C	0.354685	-2.456370	-0.835442
C	1.016020	2.054845	0.931185
C	1.967269	0.487592	-0.593368
C	2.117512	1.931060	1.762401
C	3.076205	0.347785	0.227179
C	0.939843	-2.129984	-2.799745
C	3.143660	1.069446	1.406473
H	-1.631189	1.818837	0.453238
H	-4.792178	1.468735	-0.210087
H	-4.538599	0.145524	-1.315744
H	-2.727746	1.216220	-2.293044
H	-3.010044	2.613467	-1.284886
H	-2.470338	-1.073020	-1.865785
H	-2.346945	-2.242521	-0.567182
H	-0.354285	2.494705	-1.504078
H	-0.187722	0.842568	-2.034291
H	-3.023303	0.146455	2.687878
H	-3.023409	1.690902	1.844865
H	-4.536704	0.871119	2.153023
H	-5.188771	-1.141576	1.175881
H	-4.367824	-1.922861	-0.152748
H	-3.695252	-2.015185	1.480495
H	-0.338025	-0.119638	1.213466
H	0.276871	-2.762998	0.195009
H	0.227681	2.740599	1.218471
H	1.929871	-0.072399	-1.517402
H	2.178784	2.501790	2.678679
H	3.875766	-0.324410	-0.051649
H	1.512051	-2.151832	-3.714240

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	1.727486
O2	C6	1.405304
O2	H38	0.961617
N3	C11	1.446809
N3	C16	1.340890
N3	N4	1.337486
N4	C21	1.312105
N5	C21	1.348021
N5	C16	1.310921
C6	C7	1.569354
C6	C8	1.543533
C6	C11	1.541138
C7	C9	1.544285
C7	C13	1.534155
C7	C14	1.529075
C8	C12	1.529168
C8	C10	1.528185
C8	H23	1.094453
C9	C10	1.541930
C9	H25	1.092494
C9	H24	1.091230
C10	H26	1.093093
C10	H27	1.090524
C11	H29	1.089122
C11	H28	1.088953
C12	C15	1.508404
C12	H30	1.095495
C12	H31	1.090083
C13	H34	1.091272
C13	H33	1.089908
C13	H32	1.088950
C14	H37	1.091754
C14	H35	1.091143
C14	H36	1.090308
C15	C17	1.395927
C15	C18	1.390684
C16	H39	1.077917
C17	C19	1.385470
C17	H40	1.083637
C18	C20	1.386572
C18	H41	1.081123
C19	C22	1.386378
C19	H42	1.081227
C20	C22	1.384225
C20	H43	1.081152
C21	H44	1.078981

Total SCF energy

	Value	Units
Total Energy	-1360.81980799	Eh
Nuclear Repulsion	2052.75334324	Eh
Electronic Energy	-3413.57315123	Eh
One Electron Energy	-5937.51575541	Eh
Two Electron Energy	2523.94260418	Eh
Potential Energy	-2716.95315363	Eh
Kinetic Energy	1356.13334564	Eh
Virial Ratio	2.00345575
Dispersion correction	-0.027854810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.46089	37.99811	-1.46278
y	2.81572	-2.00247	0.81325
z	-5.03474	5.07388	0.03915
μ [Debye]			4.25525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81980799	Eh
Final Single Point Energy	-1360.8476628
Nuclear Repulsion	2052.75334324	Eh
Dispersion correction	-0.027854810	Eh

Report data

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