triadimefon_CONF24_water

Title:	triadimefon_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466987
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_CONF24_water
Cl	-5.278496	-0.921813	0.172153
O	0.264544	0.729324	-0.777628
O	3.145844	0.579089	-1.143565
N	1.353613	-1.120736	0.149120
N	1.766419	-1.836306	-0.906307
N	0.984387	-3.236760	0.570452
C	2.894205	2.282398	0.539607
C	2.508265	1.046171	-0.232446
C	1.204486	0.329510	0.169546
C	1.700462	3.235465	0.667537
C	3.337866	1.814999	1.936726
C	4.049723	2.991316	-0.157389
C	-1.037780	0.335771	-0.521821
C	0.862925	-2.001432	1.015718
C	-1.615960	-0.598541	-1.363797
C	-1.745018	0.882667	0.537213
C	1.546724	-3.102699	-0.623346
C	-2.931569	-0.984911	-1.154200
C	-3.056315	0.491595	0.754144
C	-3.637455	-0.438729	-0.094650
H	0.904505	0.551450	1.195590
H	2.023462	4.122886	1.213029
H	1.333668	3.560095	-0.306810
H	0.865584	2.808123	1.225025
H	2.537017	1.325100	2.492084
H	3.647464	2.686609	2.514597
H	4.184962	1.130539	1.880419
H	3.783329	3.304627	-1.167517
H	4.941037	2.366514	-0.216070
H	4.313056	3.886493	0.406546
H	0.432869	-1.696907	1.957205
H	-1.054413	-1.016156	-2.189305
H	-1.285799	1.616610	1.187821
H	1.812228	-3.898289	-1.300522
H	-3.391896	-1.708717	-1.812432
H	-3.616154	0.916170	1.575917
H	2.217839	-1.399776	-1.706714

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	1.731349
O2	C9	1.393011
O2	C13	1.384330
O3	C8	1.206155
N4	N5	1.340289
N4	C9	1.458036
N4	C14	1.329433
N5	C17	1.316087
N5	H37	1.017344
N6	C14	1.318730
N6	C17	1.326405
C7	C11	1.538583
C7	C10	1.532881
C7	C12	1.524333
C7	C8	1.507738
C8	C9	1.541117
C9	H21	1.091793
C10	H23	1.090539
C10	H22	1.090599
C10	H24	1.091071
C11	H26	1.090637
C11	H25	1.090772
C11	H27	1.090517
C12	H30	1.090279
C12	H28	1.090637
C12	H29	1.090074
C13	C16	1.385941
C13	C15	1.384252
C14	H31	1.078926
C15	H32	1.082220
C15	C18	1.387098
C16	H33	1.082980
C16	C19	1.385459
C17	H34	1.077972
C18	C20	1.385365
C18	H35	1.081233
C19	H36	1.081200
C19	C20	1.386967

Solvation input


CPCM Dielectric	-0.12057624Eh
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	-1318.54420093	Eh
Nuclear Repulsion	1717.38459759	Eh
Electronic Energy	-3035.92879852	Eh
One Electron Energy	-5190.99296022	Eh
Two Electron Energy	2155.06416170	Eh
Potential Energy	-2632.65924674	Eh
Kinetic Energy	1314.11504581	Eh
Virial Ratio	2.00337045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.45571	-26.45513	3.00058
y	18.84589	-19.85438	-1.00849
z	6.38575	-5.77882	0.60693
μ [Debye]			8.19267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.54420093	Eh
Dispersion correction	-0.01978275	Eh
Final Single Point Energy	-1318.56398368	Eh
CPCM Dielectric	-0.12057624	Eh
Nuclear Repulsion	1717.38459759	Eh

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