fenarimol_CONF16_octanol

Title:	fenarimol_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212664
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_CONF16_octanol
Cl	0.931474	0.662534	-2.121629
Cl	-5.309375	0.372870	-0.488049
O	0.519531	-0.427389	2.296380
N	1.362455	-3.777636	0.026380
N	3.205266	-2.450781	-0.608463
C	0.542219	-0.217094	0.901135
C	-0.931206	-0.110396	0.504765
C	1.208943	1.125823	0.563631
C	1.267138	-1.412005	0.303238
C	-1.754261	0.708085	1.277587
C	-1.489836	-0.768299	-0.582727
C	1.388113	1.602594	-0.737092
C	1.610435	1.967548	1.599282
C	0.724852	-2.687886	0.424002
C	2.551906	-1.364433	-0.214737
C	-3.097115	0.861142	0.980596
C	-2.835148	-0.625152	-0.894645
C	1.947024	2.845888	-0.992925
C	2.169338	3.213147	1.359047
C	-3.629794	0.188627	-0.108606
C	2.339601	3.656470	0.058712
C	2.573798	-3.603746	-0.480031
H	-1.356308	1.246775	2.127258
H	-0.892159	-1.409157	-1.215201
H	1.474850	1.654262	2.624376
H	1.415628	-0.607143	2.607045
H	-0.255474	-2.839193	0.863304
H	3.091813	-0.428437	-0.302581
H	-3.717888	1.498618	1.595399
H	-3.248451	-1.149441	-1.745297
H	2.072647	3.178868	-2.014395
H	2.466658	3.834278	2.193286
H	2.772839	4.626536	-0.144729
H	3.098222	-4.491887	-0.812397

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	1.734697
Cl2	C20	1.731738
O3	C6	1.411187
O3	H26	0.965305
N4	C22	1.324402
N4	C14	1.323705
N5	C15	1.327423
N5	C22	1.320824
C6	C8	1.536833
C6	C7	1.529534
C6	C9	1.520132
C7	C10	1.394484
C7	C11	1.388360
C8	C12	1.396887
C8	C13	1.393653
C9	C14	1.391593
C9	C15	1.386070
C10	C16	1.383794
C10	H23	1.081894
C11	C17	1.388398
C11	H24	1.080713
C12	C18	1.386943
C13	C19	1.386219
C13	H25	1.080439
C14	H27	1.084859
C15	H28	1.084115
C16	C20	1.386501
C16	H29	1.081535
C17	C20	1.382590
C17	H30	1.081345
C18	C21	1.384594
C18	H31	1.081692
C19	C21	1.384340
C19	H32	1.081738
C21	H33	1.081717
C22	H34	1.083643

Solvation input


CPCM Dielectric	-0.02447719Eh
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	-1760.24316154	Eh
Nuclear Repulsion	2017.44820281	Eh
Electronic Energy	-3777.69136435	Eh
One Electron Energy	-6421.94630656	Eh
Two Electron Energy	2644.25494221	Eh
Potential Energy	-3515.58845832	Eh
Kinetic Energy	1755.34529678	Eh
Virial Ratio	2.00279026
Dispersion correction	-0.019993525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.94485	-11.87708	1.06777
y	3.04542	-1.58333	1.46209
z	9.22596	-8.36681	0.85915
μ [Debye]			5.09374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24316154	Eh
Final Single Point Energy	-1760.26315507
CPCM Dielectric	-0.02447719	Eh
Nuclear Repulsion	2017.44820281	Eh
Dispersion correction	-0.019993525	Eh

Report data

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