imibenconazole_cis_CONF23_gas

Title:	imibenconazole_cis_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208876
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_CONF23_gas
Cl	-0.458931	1.171673	4.025342
Cl	2.466613	0.766897	-4.268598
Cl	-2.975717	4.680932	0.833574
S	0.900468	-2.791463	1.377790
N	-1.611702	-2.490860	-0.438156
N	0.112457	-0.291440	1.542815
N	-1.277001	-1.734716	-1.485997
N	-1.532033	-3.869354	-2.113169
C	-1.639135	-1.929383	0.885134
C	2.453009	-1.872796	1.125781
C	-0.252812	-1.469089	1.293064
C	2.489512	-1.213045	-0.219670
C	2.460939	-1.975138	-1.383699
C	2.516512	0.171195	-0.330437
C	-0.682982	0.832478	1.362403
C	2.461311	-1.374892	-2.629659
C	2.514029	0.788690	-1.572263
C	-1.746286	-3.766841	-0.828080
C	-0.976375	1.651829	2.453442
C	-1.106976	1.239693	0.098322
C	2.483828	0.009324	-2.715609
C	-1.686196	2.829719	2.299935
C	-1.810024	2.420249	-0.070085
C	-2.097937	3.207949	1.032145
C	-1.246565	-2.599978	-2.469245
H	-1.985856	-2.701957	1.574528
H	-2.347232	-1.102113	0.925131
H	3.232176	-2.630491	1.227250
H	2.574982	-1.154895	1.935105
H	2.417210	-3.055671	-1.320781
H	2.526250	0.780836	0.563426
H	2.438798	-1.976831	-3.527509
H	2.527224	1.867175	-1.645700
H	-1.999422	-4.568931	-0.151696
H	-0.874275	0.617799	-0.756638
H	-1.911381	3.443658	3.160315
H	-2.130496	2.722373	-1.057134
H	-1.009645	-2.303313	-3.478636

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	1.723127
Cl2	C21	1.728001
Cl3	C24	1.726154
S4	C10	1.821494
S4	C11	1.756675
N5	C9	1.437743
N5	C18	1.341000
N5	N7	1.334822
N6	C15	1.388691
N6	C11	1.258036
N7	C25	1.310107
N8	C25	1.348925
N8	C18	1.306854
C9	C11	1.516631
C9	H26	1.091948
C9	H27	1.089668
C10	C12	1.498947
C10	H28	1.091558
C10	H29	1.088699
C12	C13	1.391605
C12	C14	1.388927
C13	C16	1.383008
C13	H30	1.083246
C14	C17	1.386881
C14	H31	1.082011
C15	C19	1.395629
C15	C20	1.394093
C16	C21	1.387065
C16	H32	1.081190
C17	C21	1.384039
C17	H33	1.081063
C18	H34	1.079315
C19	C22	1.383776
C20	C23	1.384323
C20	H35	1.082524
C22	C24	1.385597
C22	H36	1.080686
C23	C24	1.385018
C23	H37	1.080855
C25	H38	1.078430

Total SCF energy

	Value	Units
Total Energy	-2653.51135301	Eh
Nuclear Repulsion	2770.98216161	Eh
Electronic Energy	-5424.49351462	Eh
One Electron Energy	-9157.72093316	Eh
Two Electron Energy	3733.22741854	Eh
Potential Energy	-5300.74705561	Eh
Kinetic Energy	2647.23570261	Eh
Virial Ratio	2.00237064
Dispersion correction	-0.024991807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.74501	-4.77758	-0.03257
y	-17.91256	17.13917	-0.77339
z	-3.39010	4.21071	0.82061
μ [Debye]			2.86739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51135301	Eh
Final Single Point Energy	-2653.53634481
Nuclear Repulsion	2770.98216161	Eh
Dispersion correction	-0.024991807	Eh

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