imibenconazole_cis_CONF178_gas

Title:	imibenconazole_cis_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208883
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF178_gas
Cl	-1.582691	0.793640	3.254533
Cl	2.066297	1.529514	-3.842562
Cl	-0.315768	4.988434	0.167657
S	0.828575	-1.189602	2.291821
N	-1.629805	-3.488139	0.106158
N	-1.321230	-0.800779	0.664260
N	-0.910094	-3.928115	-0.931881
N	-3.075808	-3.775682	-1.487056
C	-0.978293	-3.072641	1.311711
C	2.096487	-1.828911	1.127140
C	-0.602363	-1.606865	1.301645
C	2.146911	-1.018146	-0.129165
C	2.646454	0.281101	-0.110589
C	1.644456	-1.526513	-1.320083
C	-1.080339	0.567137	0.601079
C	2.642621	1.061675	-1.250699
C	1.637820	-0.755341	-2.474329
C	-2.917260	-3.386565	-0.249117
C	-1.161210	1.419007	1.701590
C	-0.803778	1.125170	-0.642995
C	2.130077	0.536917	-2.428300
C	-0.939857	2.780402	1.570687
C	-0.553376	2.475386	-0.787311
C	-0.620606	3.297017	0.326942
C	-1.819347	-4.092531	-1.861200
H	-0.104681	-3.703481	1.460980
H	-1.638155	-3.244860	2.165536
H	1.918540	-2.884195	0.915010
H	3.030457	-1.767140	1.687931
H	3.021267	0.701009	0.814769
H	1.230254	-2.527389	-1.351258
H	3.018084	2.075021	-1.223160
H	1.236814	-1.155411	-3.395450
H	-3.687824	-3.031962	0.417500
H	-0.767747	0.471497	-1.503211
H	-1.009091	3.425310	2.434978
H	-0.307183	2.881180	-1.758583
H	-1.569540	-4.463052	-2.843042

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	C19	1.726373
Cl2	C21	1.729004
Cl3	C24	1.726033
S4	C10	1.836518
S4	C11	1.789453
N5	C9	1.431944
N5	C18	1.339432
N5	N7	1.337568
N6	C15	1.390401
N6	C11	1.254115
N7	C25	1.310499
N8	C25	1.348730
N8	C18	1.307304
C9	C11	1.513249
C9	H27	1.092746
C9	H26	1.087859
C10	C12	1.496056
C10	H29	1.091147
C10	H28	1.091003
C12	C13	1.392096
C12	C14	1.388951
C13	C16	1.381724
C13	H30	1.083095
C14	C17	1.388177
C14	H31	1.083646
C15	C19	1.394040
C15	C20	1.391261
C16	C21	1.387378
C16	H32	1.081018
C17	C21	1.383606
C17	H33	1.081354
C18	H34	1.078838
C19	C22	1.385471
C20	C23	1.380801
C20	H35	1.080999
C22	C24	1.384093
C22	H36	1.080601
C23	C24	1.386058
C23	H37	1.081041
C25	H38	1.078751

Total SCF energy

	Value	Units
Total Energy	-2653.50661661	Eh
Nuclear Repulsion	2831.29116964	Eh
Electronic Energy	-5484.79778624	Eh
One Electron Energy	-9278.11752120	Eh
Two Electron Energy	3793.31973496	Eh
Potential Energy	-5300.74806259	Eh
Kinetic Energy	2647.24144598	Eh
Virial Ratio	2.00236668
Dispersion correction	-0.026622883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.18196	-3.39249	0.78948
y	-22.14817	21.50165	-0.64652
z	-1.42556	2.40039	0.97484
μ [Debye]			3.58706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50661661	Eh
Final Single Point Energy	-2653.53323949
Nuclear Repulsion	2831.29116964	Eh
Dispersion correction	-0.026622883	Eh

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