flutriafol_CONF2_gas

Title:	flutriafol_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209023
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_CONF2_gas
F	-0.958699	0.941377	-1.921834
F	5.582978	-0.324857	-0.152239
O	-0.268750	-1.087798	1.746670
N	-2.000126	-1.548696	-0.597919
N	-2.681521	-1.729393	0.539252
N	-4.094912	-1.524778	-1.178026
C	-0.012762	-0.531659	0.488441
C	-0.555837	-1.501016	-0.586165
C	1.501831	-0.461140	0.324126
C	-0.614936	0.880266	0.426655
C	2.344327	-1.079197	1.240824
C	2.074240	0.200490	-0.759305
C	-1.046203	1.540122	-0.713787
C	-0.709982	1.600158	1.618703
C	3.722846	-1.035018	1.087009
C	3.447126	0.248871	-0.929806
C	-1.563545	2.821560	-0.702707
C	-1.212999	2.888275	1.661328
C	-2.862852	-1.426531	-1.612531
C	4.255512	-0.371226	0.002569
C	-1.648949	3.502738	0.497483
C	-3.932257	-1.704232	0.144451
H	-0.217525	-1.249834	-1.586596
H	-0.164599	-2.492643	-0.349374
H	1.929709	-1.599590	2.090816
H	1.455034	0.697188	-1.493115
H	-0.377723	1.130127	2.533043
H	-1.210250	-1.329496	1.775406
H	4.374323	-1.512196	1.806298
H	3.883731	0.766928	-1.772652
H	-1.891267	3.269487	-1.631175
H	-1.266660	3.410318	2.606836
H	-2.555743	-1.272348	-2.634656
H	-2.050607	4.506580	0.519493
H	-4.751116	-1.818767	0.836812

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	1.351122
F2	C20	1.337266
O3	C7	1.399271
O3	H28	0.972454
N4	C8	1.445124
N4	N5	1.337949
N4	C19	1.337407
N5	C22	1.311808
N6	C22	1.344472
N6	C19	1.310122
C7	C8	1.545756
C7	C10	1.536217
C7	C9	1.525111
C8	H24	1.091999
C8	H23	1.085546
C9	C12	1.392562
C9	C11	1.390010
C10	C14	1.395800
C10	C13	1.386365
C11	C15	1.387777
C11	H25	1.079446
C12	C16	1.384279
C12	H26	1.081019
C13	C17	1.381973
C14	C18	1.383506
C14	H27	1.080436
C15	C20	1.378537
C15	H29	1.081433
C16	C20	1.381062
C16	H30	1.081386
C17	C21	1.382662
C17	H31	1.081708
C18	C21	1.386417
C18	H32	1.081385
C19	H33	1.078345
C21	H34	1.081440
C22	H35	1.078430

Total SCF energy

	Value	Units
Total Energy	-1056.77729965	Eh
Nuclear Repulsion	1807.25998462	Eh
Electronic Energy	-2864.03728426	Eh
One Electron Energy	-5032.99950834	Eh
Two Electron Energy	2168.96222408	Eh
Potential Energy	-2109.39590672	Eh
Kinetic Energy	1052.61860707	Eh
Virial Ratio	2.00395081
Dispersion correction	-0.018544812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.86660	6.83645	-0.03015
y	1.85787	-1.44716	0.41072
z	4.46751	-4.60404	-0.13653
μ [Debye]			1.10280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.77729965	Eh
Final Single Point Energy	-1056.79584446
Nuclear Repulsion	1807.25998462	Eh
Dispersion correction	-0.018544812	Eh

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