triadimefon_CONF3_water

Title:	triadimefon_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465965
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_CONF3_water
Cl	-5.469634	-0.142504	-0.331145
O	0.288581	-0.275525	0.749491
O	3.270286	-0.247739	1.040573
N	1.557484	1.487036	-0.092666
N	1.826523	2.201773	-1.200224
N	2.082261	3.406559	0.595609
C	2.665193	-2.138325	-0.319889
C	2.499921	-0.754580	0.266627
C	1.263075	0.064534	-0.174827
C	3.298654	-1.920755	-1.705831
C	3.605752	-2.962699	0.552969
C	1.331168	-2.872314	-0.477597
C	-1.041139	-0.206054	0.416539
C	1.721843	2.199318	1.001538
C	-1.541666	0.488007	-0.674308
C	-1.898124	-0.883756	1.274315
C	2.141740	3.375444	-0.759415
C	-2.911650	0.501645	-0.903186
C	-3.262030	-0.864947	1.047398
C	-3.761985	-0.170292	-0.044280
H	0.986317	-0.136128	-1.212865
H	4.268094	-1.427339	-1.630631
H	3.450598	-2.892121	-2.178257
H	2.663172	-1.329770	-2.367233
H	3.204441	-3.098107	1.558157
H	4.594768	-2.513217	0.636961
H	3.731234	-3.951702	0.111278
H	0.845086	-3.049685	0.482048
H	1.523816	-3.844066	-0.933901
H	0.629341	-2.352853	-1.131728
H	1.570615	1.888412	2.022382
H	-0.908769	1.032657	-1.361564
H	-1.498767	-1.427184	2.120697
H	2.409614	4.221525	-1.369089
H	-3.299712	1.044940	-1.753705
H	-3.924507	-1.395372	1.717501
H	2.270660	4.200695	1.198906

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	1.731799
O2	C13	1.372530
O2	C9	1.385512
O3	C8	1.203886
N4	C14	1.315919
N4	N5	1.345331
N4	C9	1.454970
N5	C17	1.292740
N6	C14	1.323673
N6	C17	1.356686
N6	H37	1.014945
C7	C8	1.511974
C7	C11	1.525164
C7	C10	1.539300
C7	C12	1.530763
C8	C9	1.547778
C9	H21	1.092878
C10	H23	1.090791
C10	H24	1.091125
C10	H22	1.090380
C11	H27	1.090396
C11	H25	1.090774
C11	H26	1.089606
C12	H29	1.090701
C12	H30	1.091003
C12	H28	1.090254
C13	C15	1.386433
C13	C16	1.389058
C14	H31	1.077801
C15	H32	1.081445
C15	C18	1.389038
C16	H33	1.082203
C16	C19	1.382782
C17	H34	1.076713
C18	H35	1.081270
C18	C20	1.382855
C19	H36	1.081325
C19	C20	1.387178

Solvation input


CPCM Dielectric	-0.11840481Eh
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	-1318.55717370	Eh
Nuclear Repulsion	1699.75077547	Eh
Electronic Energy	-3018.30794917	Eh
One Electron Energy	-5157.69459226	Eh
Two Electron Energy	2139.38664309	Eh
Potential Energy	-2632.66614736	Eh
Kinetic Energy	1314.10897366	Eh
Virial Ratio	2.00338496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.96848	-24.52481	3.44367
y	-13.72873	17.85980	4.13107
z	-3.22207	3.57213	0.35006
μ [Debye]			13.69913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.5571737	Eh
Dispersion correction	-0.01893532	Eh
Final Single Point Energy	-1318.57610901	Eh
CPCM Dielectric	-0.11840481	Eh
Nuclear Repulsion	1699.75077547	Eh

Report data

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