flutriafol_CONF1_octanol

Title:	flutriafol_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209016
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF1_octanol
F	0.152737	0.978242	-1.870981
F	5.569573	-0.145879	-0.142864
O	-0.151589	-1.104887	1.787158
N	-2.113499	-1.532852	-0.386920
N	-2.709368	-1.809683	0.776674
N	-4.212352	-1.101497	-0.714720
C	-0.006712	-0.614620	0.476228
C	-0.678304	-1.594648	-0.512487
C	1.494822	-0.507498	0.251052
C	-0.650952	0.764820	0.331408
C	2.192935	-1.298538	-0.651957
C	2.209372	0.403440	1.027146
C	-0.545908	1.496729	-0.843760
C	-1.378996	1.345316	1.364575
C	3.570038	-1.183591	-0.792423
C	3.582099	0.533041	0.903053
C	-1.124883	2.736066	-1.019119
C	-1.974577	2.590991	1.219398
C	-3.019965	-1.101040	-1.263061
C	4.239981	-0.267460	-0.010824
C	-1.850212	3.286697	0.027574
C	-3.967301	-1.535522	0.533945
H	-0.437500	-1.371084	-1.548113
H	-0.348975	-2.613763	-0.305560
H	1.686313	-2.023625	-1.274110
H	1.693352	1.035446	1.739279
H	-1.476594	0.824942	2.307109
H	-1.067907	-1.404334	1.910418
H	4.106198	-1.800242	-1.501801
H	4.129598	1.246626	1.504892
H	-1.008176	3.259715	-1.959271
H	-2.534899	3.014828	2.042074
H	-2.772153	-0.811829	-2.272771
H	-2.311793	4.257678	-0.093186
H	-4.733167	-1.659317	1.283754

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C13	1.346149
F2	C20	1.341652
O3	C7	1.407085
O3	H28	0.971854
N4	C8	1.442002
N4	N5	1.336281
N4	C19	1.332578
N5	C22	1.310144
N6	C22	1.344467
N6	C19	1.312427
C7	C8	1.545655
C7	C10	1.529337
C7	C9	1.522098
C8	H24	1.090812
C8	H23	1.086503
C9	C12	1.393812
C9	C11	1.388716
C10	C14	1.390848
C10	C13	1.388433
C11	C15	1.389013
C11	H25	1.081430
C12	C16	1.384404
C12	H26	1.082978
C13	C17	1.379101
C14	C18	1.388344
C14	H27	1.081057
C15	C20	1.378048
C15	H29	1.082101
C16	C20	1.381587
C16	H30	1.082206
C17	C21	1.387394
C17	H31	1.082458
C18	C21	1.385611
C18	H32	1.081848
C19	H33	1.079152
C21	H34	1.081871
C22	H35	1.078930

Solvation input


CPCM Dielectric	-0.02718996Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.80008886	Eh
Nuclear Repulsion	1820.29144266	Eh
Electronic Energy	-2877.09153151	Eh
One Electron Energy	-5059.45387224	Eh
Two Electron Energy	2182.36234073	Eh
Potential Energy	-2109.42193115	Eh
Kinetic Energy	1052.62184230	Eh
Virial Ratio	2.00396937
Dispersion correction	-0.019241753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10668	9.74606	-0.36062
y	1.07156	-0.75429	0.31726
z	3.60548	-4.25209	-0.64661
μ [Debye]			2.04738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.80008886	Eh
Final Single Point Energy	-1056.81933061
CPCM Dielectric	-0.02718996	Eh
Nuclear Repulsion	1820.29144266	Eh
Dispersion correction	-0.019241753	Eh

Report data

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