flutriafol_CONF57_water

Title:	flutriafol_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437238
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_CONF57_water
F	0.761920	1.914871	1.987276
F	4.336326	-1.586130	-1.086808
O	-1.095811	-0.189426	1.645521
N	-1.732671	-1.817178	-0.600831
N	-2.515282	-2.494531	0.243883
N	-1.152658	-3.896130	-0.857927
C	-0.780899	0.258249	0.351036
C	-1.753370	-0.379806	-0.668245
C	0.626089	-0.211919	0.020055
C	-0.861640	1.778660	0.287623
C	1.243796	-1.231198	0.735289
C	1.286760	0.329368	-1.079436
C	-0.079917	2.539479	1.151924
C	-1.699644	2.479582	-0.574765
C	2.497940	-1.699671	0.367303
C	2.537619	-0.127329	-1.462968
C	-0.113735	3.917755	1.182684
C	-1.752946	3.867610	-0.568252
C	-0.921409	-2.663617	-1.237428
C	3.122753	-1.138181	-0.726277
C	-0.963437	4.587218	0.313188
C	-2.133140	-3.729120	0.049928
H	-2.778269	-0.059796	-0.479641
H	-1.499878	-0.085645	-1.685602
H	0.757688	-1.681652	1.588431
H	0.828827	1.122635	-1.657611
H	-2.328769	1.950479	-1.276641
H	-2.019274	0.019648	1.828618
H	2.976501	-2.492421	0.926987
H	3.046394	0.299450	-2.317016
H	0.516346	4.457525	1.877379
H	-2.414394	4.379160	-1.253711
H	-0.203269	-2.345877	-1.977014
H	-1.001140	5.667897	0.327691
H	-2.589313	-4.549710	0.581010

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	1.340387
F2	C20	1.342907
O3	H28	0.964376
O3	C7	1.405444
N4	C8	1.439101
N4	C19	1.334114
N4	N5	1.335975
N5	C22	1.306852
N6	C22	1.346640
N6	C19	1.310185
C7	C10	1.523873
C7	C9	1.519941
C7	C8	1.546528
C8	H24	1.088946
C8	H23	1.090136
C9	C11	1.389982
C9	C12	1.392249
C10	C13	1.391744
C10	C14	1.391853
C11	C15	1.388437
C11	H25	1.080306
C12	C16	1.385755
C12	H26	1.083172
C13	C17	1.379034
C14	C18	1.389066
C14	H27	1.080915
C15	H29	1.081998
C15	C20	1.378978
C16	H30	1.081846
C16	C20	1.380912
C17	H31	1.082107
C17	C21	1.387875
C18	H32	1.081227
C18	C21	1.384954
C19	H33	1.078736
C21	H34	1.081434
C22	H35	1.078661

Solvation input


CPCM Dielectric	-0.03834247Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1056.79057644	Eh
Nuclear Repulsion	1813.71821314	Eh
Electronic Energy	-2870.50878958	Eh
One Electron Energy	-5046.37637876	Eh
Two Electron Energy	2175.86758918	Eh
Potential Energy	-2109.43495213	Eh
Kinetic Energy	1052.64437569	Eh
Virial Ratio	2.00393884
Dispersion correction	-0.019169292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.06264	9.78072	-1.28193
y	5.98481	-3.36709	2.61773
z	-4.13533	2.95167	-1.18366
μ [Debye]			7.99632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79057644	Eh
Final Single Point Energy	-1056.80974573
CPCM Dielectric	-0.03834247	Eh
Nuclear Repulsion	1813.71821314	Eh
Dispersion correction	-0.019169292	Eh

Report data

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