imibenconazole_cis_CONF22_gas

Title:	imibenconazole_cis_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208877
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_CONF22_gas
Cl	-0.699346	1.676392	3.847991
Cl	2.550804	0.131131	-4.302015
Cl	-3.244699	4.624530	0.152389
S	0.968840	-2.500061	1.806894
N	-1.429316	-2.553506	-0.191492
N	0.050869	-0.047502	1.595721
N	-1.082548	-1.894946	-1.299896
N	-1.146918	-4.099037	-1.689643
C	-1.572076	-1.854221	1.056958
C	2.486395	-1.552364	1.461647
C	-0.240542	-1.265939	1.482907
C	2.543761	-1.125076	0.026513
C	2.470864	0.218015	-0.320092
C	2.628826	-2.072761	-0.989238
C	-0.789441	1.000270	1.241553
C	2.477135	0.613433	-1.649588
C	2.640822	-1.694637	-2.319185
C	-1.448154	-3.871400	-0.438576
C	-1.170244	1.930365	2.210280
C	-1.177396	1.226112	-0.078159
C	2.558625	-0.347972	-2.641691
C	-1.929943	3.040107	1.884762
C	-1.929587	2.337495	-0.418528
C	-2.304044	3.237383	0.565281
C	-0.929618	-2.858749	-2.173722
H	-1.915815	-2.568116	1.808249
H	-2.327925	-1.074899	0.964127
H	3.295956	-2.239750	1.713460
H	2.538490	-0.706116	2.144384
H	2.396275	0.969916	0.454331
H	2.665458	-3.126895	-0.742415
H	2.411985	1.661312	-1.907406
H	2.706566	-2.439838	-3.099822
H	-1.685833	-4.610557	0.311119
H	-0.877997	0.517959	-0.840141
H	-2.222682	3.741620	2.652929
H	-2.221118	2.498262	-1.446837
H	-0.649807	-2.657834	-3.195638

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	1.722888
Cl2	C21	1.728085
Cl3	C24	1.726119
S4	C10	1.822169
S4	C11	1.758019
N5	C9	1.438057
N5	C18	1.340988
N5	N7	1.335106
N6	C15	1.389022
N6	C11	1.257870
N7	C25	1.309914
N8	C25	1.349024
N8	C18	1.306802
C9	C11	1.516737
C9	H26	1.091898
C9	H27	1.089618
C10	C12	1.498491
C10	H28	1.091466
C10	H29	1.088568
C12	C14	1.391795
C12	C13	1.389008
C13	C16	1.387067
C13	H30	1.081966
C14	C17	1.382708
C14	H31	1.083265
C15	C19	1.395894
C15	C20	1.393970
C16	C21	1.383911
C16	H32	1.081094
C17	C21	1.387182
C17	H33	1.081222
C18	H34	1.079299
C19	C22	1.383702
C20	C23	1.384491
C20	H35	1.082468
C22	C24	1.385604
C22	H36	1.080693
C23	C24	1.384881
C23	H37	1.080859
C25	H38	1.078412

Total SCF energy

	Value	Units
Total Energy	-2653.51115705	Eh
Nuclear Repulsion	2774.13309207	Eh
Electronic Energy	-5427.64424912	Eh
One Electron Energy	-9164.02282460	Eh
Two Electron Energy	3736.37857548	Eh
Potential Energy	-5300.74633440	Eh
Kinetic Energy	2647.23517735	Eh
Virial Ratio	2.00237077
Dispersion correction	-0.025286264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93691	-5.97326	-0.03635
y	-17.64330	16.98463	-0.65868
z	-0.97756	1.87406	0.89650
μ [Debye]			2.82916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51115705	Eh
Final Single Point Energy	-2653.53644331
Nuclear Repulsion	2774.13309207	Eh
Dispersion correction	-0.025286264	Eh

Report data

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