flutriafol_CONF4_octanol

Title:	flutriafol_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437255
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF4_octanol
F	-0.589405	1.026180	-1.899225
F	5.607468	-0.421825	-0.255670
O	-0.176253	-1.073316	1.787166
N	-1.969263	-1.495829	-0.567974
N	-2.653634	-1.732366	0.554771
N	-4.055459	-1.348347	-1.139742
C	0.025102	-0.500145	0.518424
C	-0.525874	-1.473494	-0.553471
C	1.534766	-0.421416	0.323541
C	-0.651987	0.872254	0.460765
C	2.307313	-1.532200	0.666113
C	2.178407	0.689315	-0.209665
C	-0.941758	1.558274	-0.711559
C	-1.009118	1.511696	1.647433
C	3.679003	-1.541753	0.473984
C	3.552295	0.697870	-0.409827
C	-1.565811	2.790006	-0.739579
C	-1.630972	2.750573	1.653636
C	-2.817511	-1.263664	-1.569279
C	4.279360	-0.421570	-0.066286
C	-1.916711	3.391279	0.457928
C	-3.900214	-1.633667	0.164944
H	-0.181464	-1.232148	-1.553585
H	-0.160341	-2.475684	-0.323207
H	1.845569	-2.412044	1.093523
H	1.631408	1.586788	-0.460674
H	-0.796167	1.030050	2.591003
H	-1.105048	-1.352456	1.847593
H	4.268956	-2.407879	0.743760
H	4.043449	1.569796	-0.821147
H	-1.767717	3.267877	-1.689419
H	-1.892470	3.212101	2.596415
H	-2.497028	-1.051877	-2.577008
H	-2.406717	4.355724	0.451402
H	-4.723739	-1.770946	0.848082

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	1.348268
F2	C20	1.341543
O3	C7	1.406689
O3	H28	0.971715
N4	C19	1.332680
N4	N5	1.335990
N4	C8	1.443635
N5	C22	1.309835
N6	C22	1.344513
N6	C19	1.313084
C7	C10	1.531422
C7	C9	1.524225
C7	C8	1.549175
C8	H24	1.091339
C8	H23	1.084940
C9	C12	1.390074
C9	C11	1.395717
C10	C14	1.394493
C10	C13	1.388861
C11	H25	1.081671
C11	C15	1.385113
C12	C16	1.388419
C12	H26	1.080588
C13	C17	1.381083
C14	H27	1.080581
C14	C18	1.386202
C15	H29	1.082127
C15	C20	1.380989
C16	H30	1.081976
C16	C20	1.378329
C17	C21	1.385165
C17	H31	1.082277
C18	C21	1.386315
C18	H32	1.081768
C19	H33	1.078462
C21	H34	1.081805
C22	H35	1.078757

Solvation input


CPCM Dielectric	-0.02423861Eh
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	-1056.80013703	Eh
Nuclear Repulsion	1810.84990839	Eh
Electronic Energy	-2867.65004541	Eh
One Electron Energy	-5040.55059346	Eh
Two Electron Energy	2172.90054805	Eh
Potential Energy	-2109.41017059	Eh
Kinetic Energy	1052.61003356	Eh
Virial Ratio	2.00398068
Dispersion correction	-0.018792720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15363	8.09241	-0.06121
y	1.63396	-1.18454	0.44942
z	4.60798	-4.98750	-0.37952
μ [Debye]			1.50322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.80013703	Eh
Final Single Point Energy	-1056.81892975
CPCM Dielectric	-0.02423861	Eh
Nuclear Repulsion	1810.84990839	Eh
Dispersion correction	-0.018792720	Eh

Report data

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