flutriafol_CONF4_gas

Title:	flutriafol_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209021
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_CONF4_gas
F	-0.699122	1.021189	-1.913242
F	5.598106	-0.406030	-0.207982
O	-0.215330	-1.094955	1.754444
N	-1.970656	-1.509455	-0.604481
N	-2.646045	-1.779376	0.518109
N	-4.068094	-1.383290	-1.159394
C	0.009984	-0.505510	0.502014
C	-0.528568	-1.463790	-0.590836
C	1.521267	-0.424121	0.326101
C	-0.656107	0.872817	0.451299
C	2.301515	-1.504505	0.735893
C	2.158479	0.663722	-0.257996
C	-0.987071	1.557835	-0.709567
C	-0.944915	1.524209	1.649352
C	3.674443	-1.508182	0.556376
C	3.533250	0.678285	-0.442199
C	-1.588695	2.801016	-0.713309
C	-1.541507	2.773747	1.678574
C	-2.837393	-1.269512	-1.594539
C	4.272203	-0.412410	-0.034992
C	-1.871182	3.414123	0.494849
C	-3.899131	-1.689404	0.138898
H	-0.184624	-1.191966	-1.583467
H	-0.143189	-2.462205	-0.375215
H	1.837953	-2.353329	1.219311
H	1.597996	1.537294	-0.557876
H	-0.691175	1.033644	2.577783
H	-1.142220	-1.386209	1.780932
H	4.274787	-2.347628	0.880188
H	4.022694	1.532495	-0.889936
H	-1.826119	3.274606	-1.656447
H	-1.749890	3.244600	2.629524
H	-2.533468	-1.024266	-2.599877
H	-2.344193	4.386632	0.506379
H	-4.715543	-1.852863	0.824340

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	1.348976
F2	C20	1.337156
O3	C7	1.402424
O3	H28	0.971934
N4	C8	1.442875
N4	N5	1.337616
N4	C19	1.337543
N5	C22	1.312296
N6	C22	1.344551
N6	C19	1.310314
C7	C8	1.550052
C7	C10	1.531677
C7	C9	1.523662
C8	H24	1.091715
C8	H23	1.085128
C9	C11	1.394255
C9	C12	1.389464
C10	C14	1.393934
C10	C13	1.387947
C11	C15	1.384620
C11	H25	1.081242
C12	C16	1.387133
C12	H26	1.080369
C13	C17	1.381110
C14	C18	1.384963
C14	H27	1.080288
C15	C20	1.381213
C15	H29	1.081636
C16	C20	1.378943
C16	H30	1.081526
C17	C21	1.383960
C17	H31	1.081743
C18	C21	1.385631
C18	H32	1.081403
C19	H33	1.078527
C21	H34	1.081502
C22	H35	1.078461

Total SCF energy

	Value	Units
Total Energy	-1056.77714901	Eh
Nuclear Repulsion	1810.17594977	Eh
Electronic Energy	-2866.95309878	Eh
One Electron Energy	-5038.78387919	Eh
Two Electron Energy	2171.83078041	Eh
Potential Energy	-2109.39420718	Eh
Kinetic Energy	1052.61705818	Eh
Virial Ratio	2.00395214
Dispersion correction	-0.018745264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.81938	7.72585	-0.09353
y	1.72420	-1.30432	0.41988
z	4.59035	-4.74330	-0.15295
μ [Debye]			1.16047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.77714901	Eh
Final Single Point Energy	-1056.79589427
Nuclear Repulsion	1810.17594977	Eh
Dispersion correction	-0.018745264	Eh

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