triadimefon_CONF15_water

Title:	triadimefon_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465952
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_CONF15_water
Cl	-5.448513	-0.173443	0.217854
O	0.311009	0.428073	-0.700393
O	3.277983	0.410127	-1.050514
N	1.534182	-1.397743	0.081685
N	1.896396	-2.031797	-1.041685
N	1.513366	-3.550720	0.473893
C	2.729079	2.196211	0.466772
C	2.533505	0.863050	-0.218487
C	1.297687	0.037681	0.190147
C	3.338970	1.875803	1.842714
C	3.698350	3.054066	-0.339252
C	1.407888	2.948295	0.654012
C	-1.018387	0.243780	-0.402383
C	1.293778	-2.351216	0.976176
C	-1.885834	0.402089	-1.475369
C	-1.509306	-0.051748	0.859800
C	1.883290	-3.321219	-0.778724
C	-3.250115	0.275622	-1.287421
C	-2.879597	-0.180505	1.046649
C	-3.740369	-0.015462	-0.022835
H	1.053778	0.196237	1.241949
H	3.513527	2.811902	2.374646
H	2.679703	1.265832	2.462158
H	4.294632	1.359350	1.747354
H	3.846213	4.004811	0.173784
H	3.309371	3.272723	-1.334692
H	4.675982	2.585489	-0.448524
H	1.617932	3.892600	1.157517
H	0.690931	2.412943	1.278505
H	0.931929	3.181353	-0.298538
H	0.965526	-2.123961	1.978581
H	-1.495708	0.628262	-2.459041
H	-0.868972	-0.181024	1.721397
H	2.150965	-4.060595	-1.515981
H	-3.920234	0.402585	-2.126361
H	-3.258105	-0.407158	2.033731
H	2.168070	-1.535762	-1.886367

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	1.732237
O2	C13	1.374797
O2	C9	1.385280
O3	C8	1.204847
N4	N5	1.339845
N4	C14	1.329293
N4	C9	1.458813
N5	C17	1.316028
N5	H37	1.016536
N6	C17	1.326109
N6	C14	1.318832
C7	C12	1.531742
C7	C10	1.538780
C7	C11	1.524820
C7	C8	1.511670
C8	C9	1.541253
C9	H21	1.091292
C10	H24	1.090462
C10	H22	1.090735
C10	H23	1.091058
C11	H25	1.090406
C11	H26	1.090879
C11	H27	1.089619
C12	H28	1.090572
C12	H29	1.091156
C12	H30	1.090048
C13	C15	1.388821
C13	C16	1.386162
C14	H31	1.078986
C15	H32	1.082110
C15	C18	1.382961
C16	H33	1.081244
C16	C19	1.388952
C17	H34	1.077903
C18	H35	1.081203
C18	C20	1.387176
C19	H36	1.081190
C19	C20	1.382738

Solvation input


CPCM Dielectric	-0.12357051Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.54445897	Eh
Nuclear Repulsion	1702.57335725	Eh
Electronic Energy	-3021.11781622	Eh
One Electron Energy	-5161.46668544	Eh
Two Electron Energy	2140.34886923	Eh
Potential Energy	-2632.64216990	Eh
Kinetic Energy	1314.09771093	Eh
Virial Ratio	2.00338388

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.22418	-25.01477	3.20941
y	16.86151	-18.33632	-1.47481
z	5.54075	-5.21624	0.32451
μ [Debye]			9.01558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54445897	Eh
Dispersion correction	-0.01902491	Eh
Final Single Point Energy	-1318.56348388	Eh
CPCM Dielectric	-0.12357051	Eh
Nuclear Repulsion	1702.57335725	Eh

Report data

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