metconazole_trans_CONF7_gas

Title:	metconazole_trans_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207722
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_CONF7_gas
Cl	5.348438	1.710709	1.058163
O	-1.543522	-0.793805	1.546683
N	-0.643283	-2.187836	-0.881374
N	-0.674016	-3.055991	0.133464
N	-0.742120	-4.151263	-1.813761
C	-1.664863	-0.219874	0.265917
C	-3.113430	-0.418377	-0.306329
C	-1.547644	1.327369	0.511740
C	-3.880139	0.696304	0.415288
C	-2.961577	1.900813	0.317923
C	-0.549134	-0.761177	-0.644112
C	-0.518422	2.136067	-0.274018
C	-3.747174	-1.775610	-0.016031
C	-3.164515	-0.165073	-1.818007
C	0.940763	1.973854	0.079817
C	-0.680104	-2.860788	-2.036210
C	1.903679	2.514862	-0.769916
C	1.381326	1.344598	1.240168
C	3.254946	2.442274	-0.480008
C	2.732496	1.259910	1.545224
C	-0.738969	-4.220235	-0.471324
C	3.664397	1.812496	0.684968
H	-1.305443	1.423106	1.572028
H	-4.031553	0.419228	1.461651
H	-4.867089	0.867262	-0.020597
H	-3.057715	2.381014	-0.660262
H	-3.182634	2.669307	1.059905
H	0.423463	-0.563363	-0.194711
H	-0.557916	-0.281819	-1.621572
H	-0.771122	3.191567	-0.121355
H	-0.650285	1.979163	-1.350147
H	-3.269141	-2.597939	-0.548387
H	-3.738911	-2.007183	1.048267
H	-4.792152	-1.761209	-0.332650
H	-2.653314	0.749538	-2.123924
H	-2.733449	-0.990480	-2.385859
H	-4.202046	-0.072185	-2.143676
H	-1.383503	-1.745179	1.454492
H	-0.654958	-2.378152	-3.001225
H	1.592201	3.010739	-1.682155
H	0.673968	0.882310	1.916525
H	3.984415	2.870304	-1.153704
H	3.053932	0.760809	2.448960
H	-0.782568	-5.146390	0.079577

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	1.727897
O2	C6	1.408716
O2	H38	0.969132
N3	C11	1.449315
N3	C16	1.337111
N3	N4	1.335864
N4	C21	1.313564
N5	C21	1.344211
N5	C16	1.310975
C6	C8	1.571028
C6	C7	1.570100
C6	C11	1.538185
C7	C14	1.533605
C7	C9	1.533326
C7	C13	1.525774
C8	C10	1.538054
C8	C12	1.526665
C8	H23	1.091805
C9	C10	1.517919
C9	H24	1.092965
C9	H25	1.092379
C10	H26	1.093929
C10	H27	1.090865
C11	H28	1.089512
C11	H29	1.088710
C12	C15	1.510210
C12	H30	1.096013
C12	H31	1.095473
C13	H34	1.091986
C13	H32	1.090020
C13	H33	1.089231
C14	H35	1.091524
C14	H37	1.091402
C14	H36	1.090674
C15	C17	1.393536
C15	C18	1.391572
C16	H39	1.079270
C17	C19	1.383921
C17	H40	1.084017
C18	C20	1.387765
C18	H41	1.082370
C19	C22	1.386160
C19	H42	1.081296
C20	C22	1.383413
C20	H43	1.081278
C21	H44	1.078497

Total SCF energy

	Value	Units
Total Energy	-1360.82318370	Eh
Nuclear Repulsion	2004.48475772	Eh
Electronic Energy	-3365.30794142	Eh
One Electron Energy	-5840.92943569	Eh
Two Electron Energy	2475.62149426	Eh
Potential Energy	-2716.95797251	Eh
Kinetic Energy	1356.13478881	Eh
Virial Ratio	2.00345717
Dispersion correction	-0.026164413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.99684	37.21184	-0.78499
y	0.83473	0.05134	0.88607
z	-7.25755	6.54995	-0.70761
μ [Debye]			3.50552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8231837	Eh
Final Single Point Energy	-1360.84934811
Nuclear Repulsion	2004.48475772	Eh
Dispersion correction	-0.026164413	Eh

Report data

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