imibenconazole_cis_CONF107_gas

Title:	imibenconazole_cis_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208920
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_CONF107_gas
Cl	-1.890632	0.797760	3.294043
Cl	3.644105	0.953394	-3.839311
Cl	-2.794625	4.969115	0.041660
S	0.756971	-2.551418	1.430869
N	-1.825585	-2.700776	-0.013089
N	0.144935	-0.012746	1.201765
N	-1.420060	-2.582205	-1.279163
N	-2.053446	-4.690106	-0.849955
C	-1.744676	-1.581277	0.879856
C	2.362240	-1.706972	1.397689
C	-0.308432	-1.186126	1.157914
C	2.669082	-1.051807	0.080462
C	2.505913	-1.729085	-1.122513
C	3.135899	0.256310	0.048611
C	-0.606939	1.122518	0.935336
C	2.805191	-1.119886	-2.329587
C	3.446340	0.878363	-1.150171
C	-2.192961	-3.968774	0.229698
C	-1.550451	1.639564	1.822909
C	-0.352496	1.836997	-0.235419
C	3.276250	0.183532	-2.336409
C	-2.222282	2.822886	1.558481
C	-1.024201	3.009707	-0.521145
C	-1.956650	3.499499	0.381621
C	-1.576188	-3.797147	-1.743200
H	-2.233070	-1.847036	1.819108
H	-2.285056	-0.736210	0.452463
H	3.080080	-2.499857	1.620288
H	2.402838	-0.986083	2.213269
H	2.115713	-2.738989	-1.126256
H	3.245060	0.810008	0.972422
H	2.667060	-1.653701	-3.259400
H	3.805999	1.897953	-1.160720
H	-2.551325	-4.307833	1.189797
H	0.388755	1.449753	-0.922312
H	-2.946682	3.204446	2.263846
H	-0.821338	3.542232	-1.439510
H	-1.343880	-4.049889	-2.765676

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	1.728755
Cl2	C21	1.728213
Cl3	C24	1.725557
S4	C10	1.814133
S4	C11	1.753171
N5	C9	1.434286
N5	C18	1.342285
N5	N7	1.334711
N6	C15	1.387488
N6	C11	1.258684
N7	C25	1.309882
N8	C25	1.350199
N8	C18	1.305923
C9	C11	1.515341
C9	H26	1.091490
C9	H27	1.090327
C10	C12	1.502824
C10	H28	1.092479
C10	H29	1.089266
C12	C13	1.390136
C12	C14	1.389281
C13	C16	1.384817
C13	H30	1.082671
C14	C17	1.385786
C14	H31	1.082555
C15	C20	1.394951
C15	C19	1.394753
C16	C21	1.385944
C16	H32	1.081014
C17	C21	1.385237
C17	H33	1.081217
C18	H34	1.079433
C19	C22	1.386193
C20	C23	1.381331
C20	H35	1.082235
C22	C24	1.383244
C22	H36	1.080686
C23	C24	1.387207
C23	H37	1.080801
C25	H38	1.078565

Total SCF energy

	Value	Units
Total Energy	-2653.51191610	Eh
Nuclear Repulsion	2730.80712547	Eh
Electronic Energy	-5384.31904157	Eh
One Electron Energy	-9077.06903537	Eh
Two Electron Energy	3692.74999380	Eh
Potential Energy	-5300.74415815	Eh
Kinetic Energy	2647.23224206	Eh
Virial Ratio	2.00237217
Dispersion correction	-0.023212457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.51408	-6.39027	0.12381
y	-16.38525	16.29825	-0.08700
z	0.42923	0.53397	0.96320
μ [Debye]			2.47828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.5119161	Eh
Final Single Point Energy	-2653.53512855
Nuclear Repulsion	2730.80712547	Eh
Dispersion correction	-0.023212457	Eh

Report data

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