triadimenol_RR_CONF17_gas

Title:	triadimenol_RR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205789
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF17_gas
Cl	-5.636399	-0.527233	0.534846
O	2.593729	-0.638872	-1.751756
O	0.058810	-0.799838	-0.806018
N	1.163654	1.103911	-0.024185
N	1.103254	1.821786	1.105925
N	1.311094	3.171311	-0.669696
C	3.595731	-0.901495	0.482722
C	2.355921	-1.052785	-0.433385
C	1.082110	-0.338948	0.024431
C	4.661945	-1.874519	-0.041715
C	4.188994	0.508359	0.481313
C	3.237650	-1.311631	1.912996
C	1.284329	1.928570	-1.077344
C	-1.238968	-0.673948	-0.425774
C	1.201103	3.052939	0.669431
C	-2.164345	-1.285943	-1.267180
C	-1.679191	-0.004395	0.709399
C	-3.513365	-1.241634	-0.975759
C	-3.036994	0.034745	1.000259
C	-3.948367	-0.581535	0.164501
H	2.085174	-2.121338	-0.400521
H	0.888216	-0.585483	1.071928
H	4.285881	-2.898641	-0.108083
H	5.047018	-1.586379	-1.022963
H	5.522496	-1.889385	0.628086
H	5.157873	0.497959	0.984632
H	3.565976	1.226012	1.012195
H	4.351631	0.879882	-0.530327
H	2.744447	-2.286610	1.947364
H	2.588527	-0.583489	2.401099
H	4.139513	-1.386924	2.521949
H	3.235983	-1.225054	-2.156296
H	1.343233	1.585844	-2.096397
H	1.185956	3.897277	1.340564
H	-1.814950	-1.801088	-2.152149
H	-1.000719	0.513055	1.373621
H	-4.225272	-1.721418	-1.632826
H	-3.376547	0.558280	1.883095

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	C20	1.729033
O2	C8	1.402134
O2	H32	0.959037
O3	C9	1.396140
O3	C14	1.358183
N4	C9	1.445979
N4	C13	1.343045
N4	N5	1.340202
N5	C15	1.309900
N6	C15	1.348841
N6	C13	1.308166
C7	C8	1.548958
C7	C10	1.535781
C7	C12	1.530398
C7	C11	1.529592
C8	C9	1.530279
C8	H21	1.102810
C9	H22	1.093446
C10	H23	1.093003
C10	H24	1.092773
C10	H25	1.090597
C11	H26	1.091863
C11	H28	1.089906
C11	H27	1.088583
C12	H29	1.093167
C12	H31	1.090802
C12	H30	1.090778
C13	H33	1.076754
C14	C16	1.392417
C14	C17	1.389502
C15	H34	1.078682
C16	C18	1.380849
C16	H35	1.081953
C17	C19	1.389158
C17	H36	1.081328
C18	C20	1.387498
C18	H37	1.081083
C19	C20	1.381627
C19	H38	1.081103

Total SCF energy

	Value	Units
Total Energy	-1319.30317160	Eh
Nuclear Repulsion	1729.32885057	Eh
Electronic Energy	-3048.63202216	Eh
One Electron Energy	-5239.10734273	Eh
Two Electron Energy	2190.47532057	Eh
Potential Energy	-2634.25956218	Eh
Kinetic Energy	1314.95639059	Eh
Virial Ratio	2.00330565
Dispersion correction	-0.020362090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.08078	-39.72073	1.36005
y	-7.11499	5.75500	-1.35999
z	3.80773	-3.78205	0.02568
μ [Debye]			4.88922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.3031716	Eh
Final Single Point Energy	-1319.32353369
Nuclear Repulsion	1729.32885057	Eh
Dispersion correction	-0.020362090	Eh

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