imibenconazole_cis_CONF45_gas

Title:	imibenconazole_cis_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208857
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_CONF45_gas
Cl	-1.990695	0.740489	3.045046
Cl	4.803283	0.800546	-3.725771
Cl	-4.746251	2.833898	-1.054392
S	1.694966	-1.724106	1.946446
N	-1.774511	-2.103301	0.225087
N	0.079723	0.088987	0.947029
N	-1.293963	-2.335899	-0.998717
N	-3.477845	-1.832681	-1.091597
C	-0.910116	-2.161292	1.366510
C	2.758139	-0.255083	1.823510
C	0.182159	-1.106321	1.327333
C	3.249009	0.004601	0.430839
C	2.826574	1.120174	-0.281594
C	4.157738	-0.862532	-0.167866
C	-1.091385	0.680627	0.492412
C	3.301608	1.372190	-1.559749
C	4.639298	-0.626662	-1.443267
C	-3.080279	-1.799130	0.151276
C	-2.109433	1.088919	1.353486
C	-1.227622	0.980880	-0.862272
C	4.205861	0.495052	-2.133837
C	-3.230752	1.756699	0.888868
C	-2.348263	1.627878	-1.344983
C	-3.346825	2.015601	-0.464799
C	-2.348671	-2.161609	-1.755785
H	-0.467694	-3.156846	1.430580
H	-1.508330	-2.008183	2.266522
H	3.588344	-0.466145	2.499755
H	2.208420	0.595324	2.224972
H	2.112533	1.800689	0.162009
H	4.494420	-1.743463	0.365702
H	2.969196	2.245507	-2.103673
H	5.346355	-1.306609	-1.897666
H	-3.682488	-1.562417	1.015307
H	-0.437410	0.679763	-1.536724
H	-4.005546	2.061471	1.578031
H	-2.445685	1.829917	-2.402112
H	-2.305962	-2.282097	-2.826721

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	1.731149
Cl2	C21	1.727569
Cl3	C24	1.724999
S4	C10	1.817547
S4	C11	1.747439
N5	C9	1.432965
N5	C18	1.342758
N5	N7	1.335187
N6	C15	1.388599
N6	C11	1.258525
N7	C25	1.309938
N8	C25	1.350694
N8	C18	1.305342
C9	C11	1.519067
C9	H27	1.091478
C9	H26	1.091316
C10	C12	1.499307
C10	H28	1.091373
C10	H29	1.089291
C12	C14	1.391458
C12	C13	1.389430
C13	C16	1.386669
C13	H30	1.081545
C14	C17	1.383540
C14	H31	1.083554
C15	C19	1.394479
C15	C20	1.394231
C16	C21	1.384421
C16	H32	1.081219
C17	C21	1.386722
C17	H33	1.081081
C18	H34	1.079462
C19	C22	1.385336
C20	C23	1.381106
C20	H35	1.081662
C22	C24	1.383083
C22	H36	1.080804
C23	C24	1.386427
C23	H37	1.080663
C25	H38	1.078539

Total SCF energy

	Value	Units
Total Energy	-2653.51167330	Eh
Nuclear Repulsion	2750.86629250	Eh
Electronic Energy	-5404.37796580	Eh
One Electron Energy	-9117.35397280	Eh
Two Electron Energy	3712.97600700	Eh
Potential Energy	-5300.73996070	Eh
Kinetic Energy	2647.22828740	Eh
Virial Ratio	2.00237357
Dispersion correction	-0.024854857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63455	-8.08687	0.54768
y	-9.67718	9.25618	-0.42100
z	3.73644	-2.50883	1.22761
μ [Debye]			3.58043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.5116733	Eh
Final Single Point Energy	-2653.53652816
Nuclear Repulsion	2750.8662925	Eh
Dispersion correction	-0.024854857	Eh

Report data

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