imibenconazole_cis_CONF19_gas

Title:	imibenconazole_cis_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208881
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_CONF19_gas
Cl	-1.004826	1.722700	3.806754
Cl	2.674138	-0.046042	-4.230978
Cl	-3.435395	4.544504	-0.059937
S	0.979618	-2.373556	1.942829
N	-1.241310	-2.527420	-0.272786
N	-0.032861	0.030315	1.620574
N	-0.914577	-1.826869	-1.362009
N	-0.715972	-4.021618	-1.758187
C	-1.517069	-1.859634	0.971358
C	2.476930	-1.386168	1.617662
C	-0.257462	-1.201286	1.501294
C	2.580285	-1.039019	0.163895
C	2.447053	0.274886	-0.266152
C	2.760422	-2.038431	-0.788084
C	-0.894783	1.037089	1.203043
C	2.482180	0.590311	-1.616747
C	2.802792	-1.739892	-2.137195
C	-1.102547	-3.837532	-0.523504
C	-1.379231	1.951160	2.140680
C	-1.207624	1.241690	-0.139613
C	2.654694	-0.422077	-2.544044
C	-2.165876	3.024388	1.761422
C	-1.985345	2.317442	-0.533264
C	-2.462239	3.201892	0.419576
C	-0.613176	-2.761230	-2.228764
H	-1.870772	-2.605881	1.685599
H	-2.310882	-1.126859	0.830456
H	3.299508	-2.024397	1.944744
H	2.462376	-0.502245	2.252922
H	2.299882	1.065519	0.457744
H	2.845210	-3.072308	-0.476158
H	2.367505	1.615233	-1.941123
H	2.938729	-2.525343	-2.867624
H	-1.294007	-4.603888	0.211929
H	-0.832412	0.543850	-0.876869
H	-2.539136	3.713245	2.505735
H	-2.217814	2.461888	-1.578920
H	-0.306254	-2.523442	-3.234987

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	1.722839
Cl2	C21	1.728446
Cl3	C24	1.726144
S4	C10	1.822803
S4	C11	1.760550
N5	C9	1.438706
N5	C18	1.341085
N5	N7	1.335640
N6	C15	1.389545
N6	C11	1.257583
N7	C25	1.309632
N8	C25	1.349292
N8	C18	1.306817
C9	C11	1.516860
C9	H26	1.091847
C9	H27	1.089473
C10	C12	1.498210
C10	H28	1.091308
C10	H29	1.088617
C12	C14	1.391955
C12	C13	1.388898
C13	C16	1.387384
C13	H30	1.082028
C14	C17	1.382397
C14	H31	1.083231
C15	C19	1.396202
C15	C20	1.393720
C16	C21	1.383680
C16	H32	1.081127
C17	C21	1.387118
C17	H33	1.081175
C18	H34	1.079268
C19	C22	1.383642
C20	C23	1.384577
C20	H35	1.082271
C22	C24	1.385601
C22	H36	1.080671
C23	C24	1.384768
C23	H37	1.080881
C25	H38	1.078531

Total SCF energy

	Value	Units
Total Energy	-2653.51066550	Eh
Nuclear Repulsion	2781.05279072	Eh
Electronic Energy	-5434.56345622	Eh
One Electron Energy	-9177.85420433	Eh
Two Electron Energy	3743.29074811	Eh
Potential Energy	-5300.74486863	Eh
Kinetic Energy	2647.23420313	Eh
Virial Ratio	2.00237095
Dispersion correction	-0.025812680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09733	-7.12766	-0.03033
y	-17.04421	16.39205	-0.65216
z	-0.57845	1.45561	0.87716
μ [Debye]			2.77934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.5106655	Eh
Final Single Point Energy	-2653.53647818
Nuclear Repulsion	2781.05279072	Eh
Dispersion correction	-0.025812680	Eh

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