triadimefon_CONF23_octanol

Title:	triadimefon_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466975
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H17ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
triadimefon_CONF23_octanol
Cl	5.324661	0.674348	0.408093
O	-0.276738	-0.570409	-0.788188
O	-3.249601	-0.289532	-1.101982
N	-1.391887	1.203057	0.226140
N	-1.647395	1.996668	-0.820580
N	-1.291153	3.278153	0.900348
C	-2.853783	-2.311128	0.141187
C	-2.544424	-0.916843	-0.355437
C	-1.246508	-0.247726	0.147488
C	-1.601663	-3.189369	0.208501
C	-3.435946	-2.136352	1.555575
C	-3.891036	-2.964698	-0.766501
C	1.031561	-0.273943	-0.460137
C	-1.165250	2.014147	1.253264
C	1.638393	-0.819118	0.660690
C	1.733432	0.558127	-1.315888
C	-1.585474	3.240551	-0.390283
C	2.964469	-0.521318	0.930674
C	3.063803	0.847351	-1.053626
C	3.667722	0.309195	0.071507
H	-1.000626	-0.551441	1.168281
H	-1.887323	-4.174935	0.578246
H	-1.142646	-3.326331	-0.770818
H	-0.843825	-2.808057	0.894299
H	-3.684387	-3.119244	1.958699
H	-4.347611	-1.537740	1.545897
H	-2.729555	-1.671851	2.245978
H	-3.524506	-3.068712	-1.788836
H	-4.828499	-2.409909	-0.795332
H	-4.113776	-3.965395	-0.394229
H	-0.913453	1.639937	2.233521
H	1.099442	-1.484796	1.323513
H	1.251515	0.973393	-2.191760
H	-1.763636	4.086332	-1.035236
H	3.442224	-0.945540	1.803232
H	3.616294	1.492017	-1.723490
H	-1.876887	1.633103	-1.741299

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.729761
O2	C9	1.385665
O2	C13	1.380998
O3	C8	1.203380
N4	N5	1.338180
N4	C9	1.460169
N4	C14	1.328238
N5	C17	1.317663
N5	H37	1.016154
N6	C14	1.318375
N6	C17	1.324299
C7	C11	1.539465
C7	C10	1.530896
C7	C12	1.525433
C7	C8	1.512074
C8	C9	1.544421
C9	H21	1.093032
C10	H22	1.090712
C10	H24	1.090888
C10	H23	1.090193
C11	H27	1.091515
C11	H25	1.091013
C11	H26	1.090671
C12	H28	1.091023
C12	H29	1.089706
C12	H30	1.090685
C13	C15	1.386259
C13	C16	1.384656
C14	H31	1.079045
C15	C18	1.385660
C15	H32	1.083019
C16	C19	1.386477
C16	H33	1.082516
C17	H34	1.078449
C18	H35	1.081467
C18	C20	1.386537
C19	C20	1.385732
C19	H36	1.081461

Solvation input


CPCM Dielectric	-0.10822911Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.54633928	Eh
Nuclear Repulsion	1711.33883082	Eh
Electronic Energy	-3029.88517010	Eh
One Electron Energy	-5179.10760560	Eh
Two Electron Energy	2149.22243550	Eh
Potential Energy	-2632.66827439	Eh
Kinetic Energy	1314.12193511	Eh
Virial Ratio	2.00336681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.90978	26.19819	-2.71159
y	-19.15500	20.15688	1.00188
z	2.56277	-2.23863	0.32415
μ [Debye]			7.39376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54633928	Eh
Dispersion correction	-0.01951274	Eh
Final Single Point Energy	-1318.56585202	Eh
CPCM Dielectric	-0.10822911	Eh
Nuclear Repulsion	1711.33883082	Eh

Report data

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