triadimenol_RR_CONF7_octanol

Title:	triadimenol_RR_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467009
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF7_octanol
Cl	5.631828	-0.798845	0.279131
O	-2.479261	0.880373	-1.737962
O	0.079704	0.717568	-0.827124
N	-1.335454	-0.792006	0.225916
N	-1.816672	-1.551833	-0.765120
N	-1.542647	-2.836936	0.967393
C	-3.332130	1.712460	0.418788
C	-2.120794	1.469824	-0.509115
C	-0.980374	0.625637	0.065080
C	-2.852716	2.333184	1.731548
C	-4.235849	2.724274	-0.294499
C	-4.149707	0.453155	0.707891
C	-1.171014	-1.605680	1.262371
C	1.343832	0.332773	-0.477684
C	-1.944318	-2.775147	-0.293104
C	1.780749	0.105885	0.819920
C	2.230187	0.203786	-1.541341
C	3.105064	-0.246648	1.047245
C	3.549913	-0.137735	-1.312986
C	3.981952	-0.364760	-0.014159
H	-1.655395	2.450742	-0.672980
H	-0.734513	0.973216	1.069661
H	-2.201847	3.193794	1.559752
H	-3.705603	2.684009	2.314628
H	-2.312611	1.624176	2.361857
H	-3.697927	3.641139	-0.546173
H	-5.070464	3.001845	0.350557
H	-4.665440	2.322728	-1.213653
H	-4.451351	-0.064581	-0.203667
H	-5.066576	0.729286	1.232101
H	-3.632746	-0.256659	1.354257
H	-2.732457	1.558147	-2.372211
H	-0.784210	-1.259267	2.208302
H	-2.327148	-3.590431	-0.886358
H	1.139489	0.209396	1.683857
H	1.886591	0.381231	-2.552521
H	3.438421	-0.420844	2.061202
H	4.231502	-0.229042	-2.147432
H	-2.086226	-1.142519	-1.659033

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	1.731052
O2	H32	0.962163
O2	C8	1.409261
O3	C14	1.366819
O3	C9	1.388612
N4	N5	1.338305
N4	C13	1.327910
N4	C9	1.470259
N5	C15	1.317418
N5	H39	1.019450
N6	C13	1.319513
N6	C15	1.324390
C7	C10	1.529207
C7	C11	1.532728
C7	C12	1.529007
C7	C8	1.545060
C8	H21	1.098020
C8	C9	1.530657
C9	H22	1.091074
C10	H25	1.091648
C10	H24	1.091090
C10	H23	1.092609
C11	H26	1.092402
C11	H27	1.090745
C11	H28	1.091161
C12	H31	1.090355
C12	H30	1.091647
C12	H29	1.090861
C13	H33	1.079076
C14	C16	1.387858
C14	C17	1.390550
C15	H34	1.078516
C16	H35	1.080887
C16	C18	1.389160
C17	C19	1.382194
C17	H36	1.082603
C18	H37	1.081471
C18	C20	1.381833
C19	H38	1.081296
C19	C20	1.387498

Solvation input


CPCM Dielectric	-0.10488201Eh
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	-1319.76588609	Eh
Nuclear Repulsion	1752.33713106	Eh
Electronic Energy	-3072.10301715	Eh
One Electron Energy	-5262.96039217	Eh
Two Electron Energy	2190.85737502	Eh
Potential Energy	-2635.02185652	Eh
Kinetic Energy	1315.25597044	Eh
Virial Ratio	2.00342893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-40.09955	36.04872	-4.05083
y	15.97251	-15.98052	-0.00801
z	3.39036	-3.92169	-0.53132
μ [Debye]			10.38460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76588609	Eh
Dispersion correction	-0.02117165	Eh
Final Single Point Energy	-1319.78705774	Eh
CPCM Dielectric	-0.10488201	Eh
Nuclear Repulsion	1752.33713106	Eh

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