triadimefon_CONF5_water

Title:	triadimefon_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205798
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_CONF5_water
Cl	5.544132	-0.093438	0.254633
O	-0.204764	-0.649151	-0.736716
O	-2.786245	-0.561174	-1.572758
N	-1.262872	1.303756	0.019580
N	-1.329792	2.059108	1.123237
N	-1.361388	3.340226	-0.716802
C	-3.332287	-1.579597	0.537080
C	-2.500682	-0.764334	-0.420794
C	-1.188768	-0.137352	0.106659
C	-2.470579	-2.711352	1.112582
C	-3.799583	-0.648080	1.665422
C	-4.539587	-2.165649	-0.185103
C	1.116051	-0.473035	-0.429535
C	-1.281063	2.081794	-1.068945
C	1.584713	0.216361	0.679942
C	2.011467	-1.047444	-1.325659
C	-1.392185	3.266151	0.629394
C	2.953795	0.329372	0.887856
C	3.372894	-0.934697	-1.116308
C	3.838286	-0.242736	-0.007235
H	-1.006275	-0.372905	1.157246
H	-3.085344	-3.326016	1.770366
H	-2.076110	-3.356935	0.327599
H	-1.632759	-2.351103	1.710046
H	-4.415293	-1.216949	2.362861
H	-4.403610	0.174988	1.281858
H	-2.975219	-0.224840	2.240416
H	-4.244034	-2.840433	-0.988984
H	-5.178212	-1.391036	-0.609233
H	-5.142428	-2.738801	0.519844
H	-1.222970	1.707312	-2.077319
H	0.926040	0.679553	1.400856
H	1.640821	-1.585579	-2.187913
H	-1.457286	4.132857	1.267150
H	3.313516	0.869897	1.752101
H	4.061654	-1.385370	-1.816971

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	1.732275
O2	C9	1.393371
O2	C13	1.367454
O3	C8	1.204094
N4	C9	1.445637
N4	N5	1.339064
N4	C14	1.338118
N5	C17	1.305652
N6	C17	1.348584
N6	C14	1.309239
C7	C11	1.535983
C7	C10	1.534475
C7	C12	1.524001
C7	C8	1.507894
C8	C9	1.546749
C9	H21	1.092027
C10	H24	1.090268
C10	H23	1.090221
C10	H22	1.090150
C11	H26	1.090601
C11	H27	1.090562
C11	H25	1.090473
C12	H28	1.090371
C12	H30	1.090354
C12	H29	1.089841
C13	C16	1.390954
C13	C15	1.387750
C14	H31	1.077232
C15	C18	1.389383
C15	H32	1.080793
C16	C19	1.382036
C16	H33	1.081873
C17	H34	1.078031
C18	C20	1.382324
C18	H35	1.080965
C19	C20	1.387603
C19	H36	1.080937

Solvation input


CPCM Dielectric	-0.02783070Eh
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	-1318.10333243	Eh
Nuclear Repulsion	1680.09363203	Eh
Electronic Energy	-2998.19696446	Eh
One Electron Energy	-5138.69219946	Eh
Two Electron Energy	2140.49523500	Eh
Potential Energy	-2631.93147944	Eh
Kinetic Energy	1313.82814701	Eh
Virial Ratio	2.00325399
Dispersion correction	-0.018315840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.67727	31.94934	-0.72793
y	-12.26807	10.65950	-1.60856
z	7.28089	-5.94116	1.33973
μ [Debye]			5.63353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.10333243	Eh
Final Single Point Energy	-1318.12164827
CPCM Dielectric	-0.0278307	Eh
Nuclear Repulsion	1680.09363203	Eh
Dispersion correction	-0.018315840	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License