triadimefon_CONF7_water

Title:	triadimefon_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205796
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_CONF7_water
Cl	5.569769	-0.055250	0.243637
O	-0.172480	-0.668685	-0.748411
O	-2.697616	-0.707587	-1.612405
N	-1.262944	1.259492	0.027053
N	-1.296709	2.009190	1.135753
N	-1.405374	3.297835	-0.696431
C	-3.381016	-1.510547	0.550506
C	-2.473175	-0.813271	-0.432944
C	-1.164598	-0.182795	0.099587
C	-2.606236	-2.672574	1.188063
C	-3.799420	-0.505631	1.632598
C	-4.615391	-2.044502	-0.166403
C	1.145725	-0.480689	-0.439526
C	-1.328155	2.042094	-1.057115
C	1.607273	0.206120	0.674638
C	2.047128	-1.040158	-1.339686
C	-1.386997	3.217564	0.650392
C	2.975391	0.333461	0.881631
C	3.407485	-0.913767	-1.130642
C	3.865687	-0.222823	-0.017728
H	-0.979182	-0.427121	1.147395
H	-2.251056	-3.380593	0.437904
H	-1.749593	-2.342761	1.777151
H	-3.268700	-3.211666	1.866798
H	-4.340082	0.342542	1.209977
H	-2.958277	-0.119287	2.209446
H	-4.465024	-1.003829	2.338799
H	-5.192613	-1.247607	-0.636929
H	-5.267930	-2.540686	0.552849
H	-4.357898	-2.775584	-0.933716
H	-1.305318	1.671584	-2.069429
H	0.942595	0.656328	1.398499
H	1.680595	-1.577346	-2.204901
H	-1.436764	4.081381	1.294339
H	3.330713	0.872827	1.748732
H	4.101433	-1.352883	-1.834098

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	1.732134
O2	C9	1.392655
O2	C13	1.366900
O3	C8	1.205268
N4	C9	1.447455
N4	N5	1.338807
N4	C14	1.338708
N5	C17	1.305333
N6	C17	1.349338
N6	C14	1.308794
C7	C10	1.535275
C7	C11	1.534875
C7	C12	1.524056
C7	C8	1.509153
C8	C9	1.547082
C9	H21	1.091776
C10	H22	1.090955
C10	H24	1.090945
C10	H23	1.090706
C11	H25	1.091018
C11	H27	1.090848
C11	H26	1.090659
C12	H28	1.090698
C12	H30	1.090666
C12	H29	1.090564
C13	C16	1.391338
C13	C15	1.387838
C14	H31	1.078229
C15	C18	1.389535
C15	H32	1.080953
C16	C19	1.382116
C16	H33	1.082365
C17	H34	1.078575
C18	C20	1.382362
C18	H35	1.081219
C19	C20	1.387779
C19	H36	1.081313

Solvation input


CPCM Dielectric	-0.02825796Eh
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	-1318.10319522	Eh
Nuclear Repulsion	1679.74542734	Eh
Electronic Energy	-2997.84862256	Eh
One Electron Energy	-5138.01147887	Eh
Two Electron Energy	2140.16285631	Eh
Potential Energy	-2631.91276156	Eh
Kinetic Energy	1313.80956634	Eh
Virial Ratio	2.00326808
Dispersion correction	-0.018334598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.34348	32.51989	-0.82359
y	-11.52171	10.04764	-1.47407
z	7.48145	-6.09623	1.38522
μ [Debye]			5.55139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10319522	Eh
Final Single Point Energy	-1318.12152982
CPCM Dielectric	-0.02825796	Eh
Nuclear Repulsion	1679.74542734	Eh
Dispersion correction	-0.018334598	Eh

Report data

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