triadimefon_CONF11_water

Title:	triadimefon_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465949
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_CONF11_water
Cl	-5.472447	0.170220	0.382124
O	0.303746	0.318532	-0.596769
O	3.548940	-0.013829	-0.273699
N	1.489098	-1.570876	0.075846
N	1.704230	-2.117610	-1.125525
N	2.035722	-3.665802	0.370616
C	2.582774	2.129554	0.225965
C	2.576885	0.623429	0.038365
C	1.256897	-0.144794	0.283600
C	3.991042	2.559421	0.640354
C	2.243059	2.782859	-1.124549
C	1.582349	2.576134	1.294364
C	-1.034131	0.227103	-0.296801
C	1.713070	-2.530130	0.962406
C	-1.561378	-0.559591	0.715532
C	-1.866801	0.991913	-1.103282
C	2.019126	-3.380566	-0.923486
C	-2.934949	-0.570772	0.922910
C	-3.234205	0.974572	-0.898809
C	-3.761078	0.192719	0.118873
H	0.980485	-0.044516	1.339902
H	4.735186	2.326909	-0.120421
H	4.002286	3.639121	0.791518
H	4.297933	2.090270	1.576183
H	2.346206	3.864080	-1.022357
H	1.224283	2.577875	-1.449074
H	2.926184	2.456335	-1.909422
H	1.676050	3.653063	1.436475
H	1.778922	2.101129	2.257057
H	0.544733	2.383156	1.021258
H	1.625747	-2.361728	2.024529
H	-0.950118	-1.180836	1.356213
H	-1.445752	1.603240	-1.891000
H	2.223563	-4.061674	-1.733379
H	-3.344499	-1.184227	1.713487
H	-3.878187	1.573696	-1.527760
H	1.604657	-1.595235	-1.993206

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	1.731644
O2	C13	1.374138
O2	C9	1.377758
O3	C8	1.203484
N4	C9	1.459722
N4	C14	1.325262
N4	N5	1.337345
N5	H37	1.017674
N5	C17	1.317208
N6	C14	1.320633
N6	C17	1.325268
C7	C10	1.529615
C7	C11	1.538214
C7	C8	1.517775
C7	C12	1.530281
C8	C9	1.546827
C9	H21	1.096464
C10	H23	1.090289
C10	H22	1.089307
C10	H24	1.090899
C11	H27	1.090552
C11	H25	1.090927
C11	H26	1.088687
C12	H30	1.090172
C12	H29	1.091352
C12	H28	1.090299
C13	C16	1.388771
C13	C15	1.386252
C14	H31	1.078930
C15	H32	1.081691
C15	C18	1.389182
C16	C19	1.382716
C16	H33	1.082360
C17	H34	1.077789
C18	H35	1.081236
C18	C20	1.382709
C19	H36	1.081315
C19	C20	1.387287

Solvation input


CPCM Dielectric	-0.12569870Eh
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	-1318.54381622	Eh
Nuclear Repulsion	1704.05788740	Eh
Electronic Energy	-3022.60170361	Eh
One Electron Energy	-5164.40993135	Eh
Two Electron Energy	2141.80822774	Eh
Potential Energy	-2632.64043826	Eh
Kinetic Energy	1314.09662204	Eh
Virial Ratio	2.00338422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.30741	-23.82281	2.48460
y	16.65177	-18.15092	-1.49916
z	1.11210	-1.66659	-0.55449
μ [Debye]			7.50935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54381622	Eh
Dispersion correction	-0.01939478	Eh
Final Single Point Energy	-1318.563211	Eh
CPCM Dielectric	-0.1256987	Eh
Nuclear Repulsion	1704.0578874	Eh

Report data

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