fenarimol_CONF12_octanol

Title:	fenarimol_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212667
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF12_octanol
Cl	-0.252812	2.769938	1.081930
Cl	-5.066057	-0.523840	-0.566646
O	0.970933	0.092026	2.032497
N	1.748935	-3.169586	-1.384414
N	2.345960	-3.568406	0.860132
C	0.834991	-0.104171	0.649786
C	-0.660526	-0.165535	0.345336
C	1.530180	1.046306	-0.082631
C	1.385620	-1.475053	0.253443
C	-1.160072	0.202371	-0.897656
C	-1.543043	-0.663583	1.297856
C	1.099425	2.369192	0.077013
C	2.668124	0.846600	-0.859923
C	1.320163	-1.964660	-1.048093
C	1.917858	-2.352226	1.185126
C	-2.510950	0.091194	-1.189183
C	-2.896657	-0.775983	1.022828
C	1.740679	3.424369	-0.552277
C	3.326764	1.895265	-1.485386
C	-3.372524	-0.393869	-0.220782
C	2.855519	3.187744	-1.340973
C	2.243063	-3.917375	-0.407707
H	-0.506693	0.604182	-1.661899
H	-1.194550	-0.971674	2.273546
H	3.071625	-0.148326	-0.983143
H	1.894281	0.282302	2.237761
H	0.910471	-1.365553	-1.854417
H	1.999060	-2.084917	2.231110
H	-2.879208	0.391398	-2.160412
H	-3.569518	-1.158143	1.778304
H	1.373792	4.432987	-0.419270
H	4.207097	1.692750	-2.079997
H	3.351547	4.016576	-1.827858
H	2.592028	-4.907009	-0.677441

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	C12	1.731762
Cl2	C20	1.733369
O3	C6	1.403162
O3	H26	0.964837
N4	C22	1.325635
N4	C14	1.322423
N5	C15	1.329656
N5	C22	1.319008
C6	C8	1.530791
C6	C9	1.529574
C6	C7	1.527425
C7	C11	1.390749
C7	C10	1.389219
C8	C12	1.400380
C8	C13	1.392473
C9	C14	1.392119
C9	C15	1.385909
C10	C16	1.386441
C10	H23	1.082785
C11	C17	1.385837
C11	H24	1.080897
C12	C18	1.385861
C13	C19	1.387339
C13	H25	1.080682
C14	H27	1.084866
C15	H28	1.082650
C16	C20	1.383978
C16	H29	1.081213
C17	C20	1.385289
C17	H30	1.081449
C18	C21	1.385966
C18	H31	1.081484
C19	C21	1.383267
C19	H32	1.081462
C21	H33	1.081695
C22	H34	1.083471

Solvation input


CPCM Dielectric	-0.02544066Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.24307140	Eh
Nuclear Repulsion	2009.55091234	Eh
Electronic Energy	-3769.79398374	Eh
One Electron Energy	-6406.15084675	Eh
Two Electron Energy	2636.35686301	Eh
Potential Energy	-3515.58826319	Eh
Kinetic Energy	1755.34519180	Eh
Virial Ratio	2.00279027
Dispersion correction	-0.019857136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.70176	-15.97981	1.72196
y	-2.38025	3.65576	1.27551
z	-3.64495	3.27677	-0.36818
μ [Debye]			5.52665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.2430714	Eh
Final Single Point Energy	-1760.26292853
CPCM Dielectric	-0.02544066	Eh
Nuclear Repulsion	2009.55091234	Eh
Dispersion correction	-0.019857136	Eh

Report data

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