imibenconazole_cis_CONF152_gas

Title:	imibenconazole_cis_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208890
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_CONF152_gas
Cl	-2.754002	-0.418441	-2.195867
Cl	5.242738	2.015017	1.739113
Cl	-3.026892	4.808231	-1.003429
S	0.460699	-2.765293	0.212224
N	-2.222291	-2.611382	1.356132
N	-0.202841	-0.359533	-0.607184
N	-1.905581	-3.346330	2.427828
N	-3.287423	-4.481343	1.074373
C	-1.660318	-1.307140	1.149359
C	1.860917	-2.243156	-0.821137
C	-0.510979	-1.310766	0.161149
C	2.703372	-1.179506	-0.180540
C	3.331125	-1.407605	1.039807
C	2.878203	0.053661	-0.796409
C	-0.913874	0.832576	-0.661676
C	4.114164	-0.433134	1.634548
C	3.661803	1.039335	-0.216051
C	-3.045180	-3.308416	0.554899
C	-2.091417	0.964478	-1.398764
C	-0.403375	1.971491	-0.041073
C	4.273878	0.789786	1.000839
C	-2.744326	2.181283	-1.510041
C	-1.046163	3.191909	-0.136348
C	-2.217185	3.290580	-0.871876
C	-2.567439	-4.456264	2.217142
H	-1.293182	-0.952221	2.113049
H	-2.438096	-0.619374	0.818616
H	1.483586	-1.924588	-1.791951
H	2.432336	-3.161222	-0.972790
H	3.198691	-2.356209	1.546055
H	2.387833	0.256342	-1.739366
H	4.596081	-0.621720	2.583741
H	3.790015	1.994575	-0.706192
H	-3.429822	-2.918792	-0.375404
H	0.522438	1.885287	0.512937
H	-3.655367	2.257080	-2.086436
H	-0.635965	4.062189	0.356191
H	-2.533812	-5.278191	2.914488

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	1.728253
Cl2	C21	1.727695
Cl3	C24	1.725166
S4	C10	1.816885
S4	C11	1.749976
N5	C9	1.435136
N5	C18	1.343494
N5	N7	1.337530
N6	C15	1.389122
N6	C11	1.261003
N7	C25	1.309350
N8	C25	1.350899
N8	C18	1.305486
C9	C11	1.515768
C9	H26	1.090621
C9	H27	1.089657
C10	C12	1.500482
C10	H29	1.091954
C10	H28	1.089194
C12	C13	1.391168
C12	C14	1.389446
C13	C16	1.384363
C13	H30	1.083363
C14	C17	1.386506
C14	H31	1.081994
C15	C19	1.395458
C15	C20	1.393874
C16	C21	1.386589
C16	H32	1.081099
C17	C21	1.384822
C17	H33	1.081277
C18	H34	1.079454
C19	C22	1.385383
C20	C23	1.382633
C20	H35	1.082353
C22	C24	1.384078
C22	H36	1.080728
C23	C24	1.386373
C23	H37	1.080854
C25	H38	1.078418

Total SCF energy

	Value	Units
Total Energy	-2653.51224926	Eh
Nuclear Repulsion	2688.38157035	Eh
Electronic Energy	-5341.89381961	Eh
One Electron Energy	-8991.74026631	Eh
Two Electron Energy	3649.84644670	Eh
Potential Energy	-5300.74041982	Eh
Kinetic Energy	2647.22817056	Eh
Virial Ratio	2.00237383
Dispersion correction	-0.022332924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59171	-5.19687	0.39484
y	-14.77786	15.13150	0.35363
z	4.33381	-4.59496	-0.26115
μ [Debye]			1.50192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51224926	Eh
Final Single Point Energy	-2653.53458219
Nuclear Repulsion	2688.38157035	Eh
Dispersion correction	-0.022332924	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License