imibenconazole_cis_CONF119_gas

Title:	imibenconazole_cis_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208911
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_CONF119_gas
Cl	0.290794	1.965070	-1.614905
Cl	6.054722	-0.327321	-0.824375
Cl	-3.979988	4.982351	-0.414029
S	-0.613529	-0.187821	1.355019
N	-0.857462	-3.310031	0.215844
N	-1.540305	-0.347097	-1.123067
N	-0.154389	-4.028582	1.097561
N	-2.287349	-4.712660	1.056691
C	-0.257373	-2.261176	-0.571496
C	0.836625	-1.027079	2.069594
C	-0.832479	-0.907191	-0.238034
C	2.122287	-0.835991	1.318211
C	2.531841	0.417923	0.875208
C	2.946328	-1.930807	1.079495
C	-2.094349	0.914513	-0.908943
C	3.738971	0.579273	0.218586
C	4.158581	-1.783229	0.421668
C	-2.129412	-3.732950	0.205021
C	-1.360862	2.079168	-1.134804
C	-3.425578	1.042066	-0.526273
C	4.549072	-0.524887	-0.002737
C	-1.935497	3.329926	-0.988159
C	-4.012772	2.284407	-0.367610
C	-3.261230	3.424316	-0.600077
C	-1.052837	-4.853724	1.579240
H	-0.444222	-2.435763	-1.630777
H	0.817648	-2.295563	-0.408325
H	0.626679	-2.083464	2.228547
H	0.901797	-0.567563	3.059092
H	1.894046	1.279181	1.026796
H	2.631929	-2.917526	1.399108
H	4.048745	1.557523	-0.121862
H	4.789941	-2.641538	0.238935
H	-2.886986	-3.303840	-0.433020
H	-4.007535	0.145762	-0.358373
H	-1.350030	4.219541	-1.171299
H	-5.047708	2.363260	-0.066741
H	-0.806288	-5.588521	2.329177

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	1.723799
Cl2	C21	1.726587
Cl3	C24	1.725891
S4	C10	1.821515
S4	C11	1.761604
N5	C9	1.442258
N5	C18	1.340461
N5	N7	1.337181
N6	C15	1.394444
N6	C11	1.264123
N7	C25	1.311519
N8	C25	1.347953
N8	C18	1.307715
C9	C11	1.508383
C9	H26	1.089711
C9	H27	1.087877
C10	C12	1.501339
C10	H29	1.092936
C10	H28	1.088711
C12	C13	1.391505
C12	C14	1.390917
C13	C16	1.383600
C13	H30	1.082371
C14	C17	1.387110
C14	H31	1.083796
C15	C19	1.394789
C15	C20	1.390998
C16	C21	1.387234
C16	H32	1.081128
C17	C21	1.384206
C17	H33	1.081065
C18	H34	1.079421
C19	C22	1.384235
C20	C23	1.383250
C20	H35	1.081769
C22	C24	1.384588
C22	H36	1.080614
C23	C24	1.385009
C23	H37	1.080663
C25	H38	1.078480

Total SCF energy

	Value	Units
Total Energy	-2653.51217875	Eh
Nuclear Repulsion	2699.04263688	Eh
Electronic Energy	-5352.55481563	Eh
One Electron Energy	-9013.15655308	Eh
Two Electron Energy	3660.60173746	Eh
Potential Energy	-5300.74004640	Eh
Kinetic Energy	2647.22786765	Eh
Virial Ratio	2.00237392
Dispersion correction	-0.022918622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.16439	2.29565	0.13127
y	-20.40257	20.19667	-0.20590
z	9.60990	-9.23362	0.37628
μ [Debye]			1.14017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51217875	Eh
Final Single Point Energy	-2653.53509737
Nuclear Repulsion	2699.04263688	Eh
Dispersion correction	-0.022918622	Eh

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