imibenconazole_cis_CONF13_gas

Title:	imibenconazole_cis_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208902
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_CONF13_gas
Cl	-2.182683	-1.489037	-2.691952
Cl	4.876363	2.689695	1.922447
Cl	-4.416994	3.030298	-0.858702
S	1.549198	-2.911722	-0.441837
N	-1.635776	-1.659251	1.360953
N	0.104951	-0.762413	-0.870248
N	-2.911723	-1.299363	1.194747
N	-2.010518	-0.216108	2.938649
C	-0.987811	-2.568397	0.456524
C	2.674618	-1.827873	-1.369980
C	0.125515	-1.900058	-0.332088
C	3.214653	-0.698025	-0.544765
C	4.053108	-0.949858	0.536692
C	2.900174	0.620857	-0.848988
C	-0.992390	0.093336	-0.851261
C	4.568127	0.084153	1.298934
C	3.410186	1.668235	-0.097228
C	-1.111522	-0.999860	2.406799
C	-2.103777	-0.098571	-1.669894
C	-0.954137	1.238071	-0.058717
C	4.240886	1.392546	0.975813
C	-3.153586	0.803288	-1.685905
C	-2.003861	2.136240	-0.044628
C	-3.100507	1.913104	-0.862301
C	-3.093209	-0.433073	2.159265
H	-1.746212	-2.941284	-0.232165
H	-0.596804	-3.425576	1.008723
H	2.149224	-1.468033	-2.253822
H	3.474478	-2.491562	-1.703512
H	4.306182	-1.970917	0.796689
H	2.240079	0.836246	-1.678259
H	5.220057	-0.122952	2.136129
H	3.159950	2.690619	-0.344556
H	-0.088779	-1.121351	2.731925
H	-0.087042	1.407874	0.565721
H	-4.007368	0.630073	-2.325109
H	-1.967094	3.004189	0.598180
H	-4.040593	0.059483	2.309392

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	1.727491
Cl2	C21	1.727004
Cl3	C24	1.726636
S4	C10	1.817346
S4	C11	1.749966
N5	C9	1.436801
N5	C18	1.342919
N5	N7	1.336108
N6	C15	1.391698
N6	C11	1.258680
N7	C25	1.309080
N8	C25	1.351567
N8	C18	1.305881
C9	C11	1.519237
C9	H27	1.092047
C9	H26	1.090188
C10	C12	1.499725
C10	H29	1.091560
C10	H28	1.089358
C12	C13	1.391394
C12	C14	1.389568
C13	C16	1.383993
C13	H30	1.083608
C14	C17	1.386454
C14	H31	1.081577
C15	C19	1.393617
C15	C20	1.392842
C16	C21	1.386862
C16	H32	1.081111
C17	C21	1.384732
C17	H33	1.081230
C18	H34	1.080033
C19	C22	1.384090
C20	C23	1.381603
C20	H35	1.081947
C22	C24	1.383052
C22	H36	1.080523
C23	C24	1.386006
C23	H37	1.080689
C25	H38	1.078279

Total SCF energy

	Value	Units
Total Energy	-2653.51017634	Eh
Nuclear Repulsion	2769.36988736	Eh
Electronic Energy	-5422.88006370	Eh
One Electron Energy	-9154.29961754	Eh
Two Electron Energy	3731.41955384	Eh
Potential Energy	-5300.74151179	Eh
Kinetic Energy	2647.23133544	Eh
Virial Ratio	2.00237185
Dispersion correction	-0.025331031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78121	-8.79533	0.98588
y	-10.27015	9.10367	-1.16649
z	3.96910	-4.34969	-0.38059
μ [Debye]			4.00081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51017634	Eh
Final Single Point Energy	-2653.53550737
Nuclear Repulsion	2769.36988736	Eh
Dispersion correction	-0.025331031	Eh

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