triadimenol_RR_CONF26_gas

Title:	triadimenol_RR_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433053
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF26_gas
Cl	-5.374194	0.651635	0.604237
O	2.598926	-1.563096	-1.399763
O	0.047315	-1.384298	-0.275750
N	1.036669	0.733435	-0.326037
N	1.376080	0.972339	-1.598496
N	0.669741	2.855939	-0.618796
C	3.659660	-0.739522	0.660759
C	2.406284	-1.332880	-0.039105
C	1.087173	-0.595823	0.239708
C	4.147164	0.574567	0.046250
C	3.392358	-0.531370	2.153560
C	4.775272	-1.780399	0.510943
C	0.604127	1.870745	0.238142
C	-1.213284	-0.905147	-0.056816
C	1.147475	2.256331	-1.727487
C	-1.891638	-0.280808	-1.093473
C	-1.819389	-1.049847	1.183714
C	-3.177082	0.195481	-0.893107
C	-3.102812	-0.570100	1.389955
C	-3.774402	0.052894	0.349716
H	2.252957	-2.318961	0.418941
H	0.964949	-0.457327	1.319867
H	4.313081	0.485701	-1.027320
H	3.468101	1.409927	0.218153
H	5.103448	0.851226	0.494435
H	4.323766	-0.308944	2.676351
H	2.967705	-1.424214	2.620427
H	2.719345	0.306488	2.348826
H	4.507213	-2.727194	0.985766
H	5.693039	-1.424998	0.982691
H	4.993332	-1.984536	-0.536262
H	2.410058	-0.749995	-1.887364
H	0.255283	1.926156	1.258304
H	1.332601	2.778436	-2.652992
H	-1.412160	-0.173578	-2.057717
H	-1.299589	-1.556726	1.987369
H	-3.708752	0.680789	-1.699716
H	-3.580497	-0.687108	2.352710

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	1.727022
O2	H32	0.966726
O2	C8	1.393377
O3	C9	1.403102
O3	C14	1.366246
N4	C13	1.341218
N4	C9	1.445526
N4	N5	1.338442
N5	C15	1.310547
N6	C15	1.347945
N6	C13	1.307385
C7	C11	1.530762
C7	C10	1.530396
C7	C12	1.533121
C7	C8	1.553330
C8	H21	1.098031
C8	C9	1.536569
C9	H22	1.095839
C10	H25	1.091737
C10	H23	1.089944
C10	H24	1.090185
C11	H26	1.091011
C11	H28	1.092283
C11	H27	1.093373
C12	H30	1.091399
C12	H29	1.092581
C12	H31	1.088972
C13	H33	1.079580
C14	C17	1.388242
C14	C16	1.387307
C15	H34	1.078622
C16	H35	1.082203
C16	C18	1.385411
C17	H36	1.083042
C17	C19	1.385593
C18	H37	1.081117
C18	C20	1.386265
C19	H38	1.081097
C19	C20	1.386092

Total SCF energy

	Value	Units
Total Energy	-1319.30241444	Eh
Nuclear Repulsion	1751.68353722	Eh
Electronic Energy	-3070.98595166	Eh
One Electron Energy	-5283.45426063	Eh
Two Electron Energy	2212.46830898	Eh
Potential Energy	-2634.26803750	Eh
Kinetic Energy	1314.96562306	Eh
Virial Ratio	2.00329803
Dispersion correction	-0.021488935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.09925	-39.71889	0.38036
y	-5.95482	5.95995	0.00512
z	6.34159	-5.40834	0.93325
μ [Debye]			2.56161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30241444	Eh
Final Single Point Energy	-1319.32390337
Nuclear Repulsion	1751.68353722	Eh
Dispersion correction	-0.021488935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License