flutriafol_CONF15_gas

Title:	flutriafol_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209024
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_CONF15_gas
F	0.866052	1.933462	1.901634
F	4.175977	-1.576251	-1.325501
O	-1.138702	-0.084383	1.778392
N	-1.699072	-1.826542	-0.508201
N	-1.867903	-2.540940	0.610298
N	-1.150614	-3.858738	-1.047408
C	-0.841522	0.265089	0.457623
C	-1.866860	-0.396046	-0.496305
C	0.545406	-0.200184	0.014014
C	-0.925326	1.781748	0.386179
C	1.293345	-1.081983	0.780602
C	1.059036	0.219153	-1.209373
C	-0.047109	2.545668	1.148965
C	-1.852343	2.476125	-0.382437
C	2.518590	-1.553980	0.333583
C	2.282111	-0.238407	-1.671269
C	-0.066849	3.925456	1.148893
C	-1.893925	3.863565	-0.400514
C	-1.256023	-2.628476	-1.482768
C	2.994082	-1.127121	-0.888921
C	-0.999899	4.588834	0.367366
C	-1.528354	-3.753754	0.238648
H	-2.885273	-0.162352	-0.179695
H	-1.736116	-0.051887	-1.521368
H	0.932465	-1.400087	1.748145
H	0.510393	0.933043	-1.813571
H	-2.571403	1.939713	-0.986823
H	-1.401698	-1.018216	1.806867
H	3.100289	-2.241401	0.932728
H	2.682081	0.095055	-2.619314
H	0.644182	4.467399	1.757911
H	-2.628744	4.370521	-1.010605
H	-1.027876	-2.276494	-2.476797
H	-1.023241	5.670110	0.362013
H	-1.560718	-4.588187	0.921109

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	1.332355
F2	C20	1.337608
O3	C7	1.398169
O3	H28	0.970578
N4	C8	1.440352
N4	N5	1.337875
N4	C19	1.337599
N5	C22	1.313139
N6	C22	1.344488
N6	C19	1.309272
C7	C8	1.548676
C7	C9	1.528672
C7	C10	1.520652
C8	H23	1.091797
C8	H24	1.089171
C9	C12	1.391523
C9	C11	1.387314
C10	C13	1.391647
C10	C14	1.390069
C11	C15	1.387023
C11	H25	1.080539
C12	C16	1.385143
C12	H26	1.084299
C13	C17	1.379929
C14	C18	1.388181
C14	H27	1.081697
C15	C20	1.379426
C15	H29	1.081617
C16	C20	1.381587
C16	H30	1.081648
C17	C21	1.386159
C17	H31	1.081744
C18	C21	1.383813
C18	H32	1.081284
C19	H33	1.078905
C21	H34	1.081541
C22	H35	1.078461

Total SCF energy

	Value	Units
Total Energy	-1056.77172200	Eh
Nuclear Repulsion	1822.23419645	Eh
Electronic Energy	-2879.00591845	Eh
One Electron Energy	-5062.92748820	Eh
Two Electron Energy	2183.92156975	Eh
Potential Energy	-2109.40096196	Eh
Kinetic Energy	1052.62923996	Eh
Virial Ratio	2.00393537
Dispersion correction	-0.019150410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.16115	10.35512	-0.80602
y	4.99404	-3.93205	1.06199
z	-3.51075	2.73691	-0.77384
μ [Debye]			3.91828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.771722	Eh
Final Single Point Energy	-1056.79087241
Nuclear Repulsion	1822.23419645	Eh
Dispersion correction	-0.019150410	Eh

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