triadimefon_CONF39_water

Title:	triadimefon_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205800
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF39_water
Cl	4.853482	-0.553398	-1.370224
O	-0.216708	-0.148063	1.546712
O	-1.220735	-0.815079	-1.194521
N	-1.329184	1.595323	0.359337
N	-1.705047	2.633234	1.125894
N	-0.844539	3.361610	-0.812009
C	-2.967490	-1.692185	0.201096
C	-1.826633	-0.764303	-0.151948
C	-1.405934	0.267944	0.907100
C	-3.180979	-2.706104	-0.916982
C	-2.646134	-2.424634	1.510668
C	-4.233430	-0.839609	0.373347
C	0.951843	-0.229274	0.823744
C	-0.800404	2.056207	-0.787720
C	1.380440	-1.463550	0.356286
C	1.734146	0.902421	0.639284
C	-1.403700	3.657788	0.380265
C	2.586480	-1.567374	-0.316601
C	2.938444	0.804838	-0.041768
C	3.350435	-0.428143	-0.519936
H	-2.135877	0.325992	1.709580
H	-3.431185	-2.226270	-1.863410
H	-2.301871	-3.331682	-1.075312
H	-4.009285	-3.365160	-0.654855
H	-3.463300	-3.108324	1.743469
H	-2.540396	-1.754567	2.364391
H	-1.734629	-3.018715	1.429557
H	-4.162749	-0.126998	1.196247
H	-5.077273	-1.494462	0.593905
H	-4.471649	-0.285412	-0.535424
H	-0.414417	1.427385	-1.570887
H	0.785689	-2.351829	0.525603
H	1.431863	1.858241	1.047000
H	-1.598456	4.667670	0.704032
H	2.920806	-2.529894	-0.677911
H	3.547207	1.686403	-0.186555

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.731424
O2	C9	1.412949
O2	C13	1.376513
O3	C8	1.206917
N4	C9	1.438009
N4	C14	1.344530
N4	N5	1.343928
N5	C17	1.302491
N6	C17	1.349778
N6	C14	1.306375
C7	C12	1.535956
C7	C11	1.534513
C7	C10	1.524371
C7	C8	1.512336
C8	C9	1.537564
C9	H21	1.086352
C10	H23	1.090526
C10	H24	1.090484
C10	H22	1.090215
C11	H27	1.091033
C11	H25	1.090591
C11	H26	1.090419
C12	H28	1.090860
C12	H30	1.090755
C12	H29	1.090665
C13	C16	1.388077
C13	C15	1.387678
C14	H31	1.075990
C15	C18	1.384951
C15	H32	1.082329
C16	C19	1.386971
C16	H33	1.082220
C17	H34	1.078247
C18	C20	1.386658
C18	H35	1.081094
C19	C20	1.385144
C19	H36	1.081070

Solvation input


CPCM Dielectric	-0.02678082Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1318.09919598	Eh
Nuclear Repulsion	1718.16515706	Eh
Electronic Energy	-3036.26435304	Eh
One Electron Energy	-5215.20588875	Eh
Two Electron Energy	2178.94153571	Eh
Potential Energy	-2631.92918698	Eh
Kinetic Energy	1313.82999100	Eh
Virial Ratio	2.00324943
Dispersion correction	-0.019987859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.63641	30.07661	-1.55979
y	-12.21972	10.79114	-1.42858
z	6.26731	-5.37342	0.89389
μ [Debye]			5.83665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.09919598	Eh
Final Single Point Energy	-1318.11918384
CPCM Dielectric	-0.02678082	Eh
Nuclear Repulsion	1718.16515706	Eh
Dispersion correction	-0.019987859	Eh

Report data

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