triaziflam_CONF348_octanol

Title:	triaziflam_CONF348_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371286
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF348_octanol
F	3.972990	-1.868851	0.860661
O	-1.919397	1.431257	0.432817
N	-1.427628	-2.008433	-0.667587
N	0.613044	-2.084503	0.386344
N	2.266130	-3.529936	-0.451028
N	0.146534	-3.430699	-1.503477
N	1.789871	-4.811199	-2.282208
C	-1.938675	-0.936145	0.161401
C	-1.494693	0.398236	-0.433265
C	2.771548	-2.209853	1.502519
C	-3.449740	-1.054016	0.260213
C	1.812628	-2.630277	0.398511
C	-0.192048	-2.521241	-0.594162
C	-1.659118	2.714081	0.097773
C	2.307633	-0.997529	2.278285
C	3.055598	-3.390135	2.411183
C	-0.997559	3.097794	-1.060344
C	-2.101271	3.681152	1.005154
C	-0.776147	4.454148	-1.319243
C	-1.884412	5.026067	0.758709
C	-1.219046	5.403062	-0.412020
C	1.386193	-3.900326	-1.394700
C	-0.061643	4.858441	-2.575531
C	-2.351476	6.073063	1.726593
H	-1.502132	-1.038897	1.156113
H	-0.404360	0.411762	-0.538134
H	-1.932493	0.518077	-1.431871
H	-1.992117	-2.316766	-1.444942
H	-3.734494	-2.014690	0.688679
H	-3.920469	-0.966982	-0.721617
H	-3.864233	-0.274068	0.896688
H	2.109769	-0.145945	1.627597
H	3.072196	-0.709294	3.000614
H	1.395223	-1.213283	2.830343
H	3.464831	-4.230840	1.851345
H	2.141336	-3.725828	2.900480
H	3.766136	-3.110817	3.190318
H	-2.616233	3.364549	1.905318
H	-1.046896	6.455264	-0.611650
H	0.044285	5.940469	-2.646445
H	0.938682	4.423930	-2.622593
H	-0.596709	4.519522	-3.464637
H	-1.516262	6.671693	2.094960
H	-2.850061	5.633730	2.589885
H	2.732434	-5.158863	-2.256166
H	1.185067	-5.090880	-3.034378
H	-0.643600	2.366574	-1.776361
H	-3.052119	6.764789	1.255297

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	C10	1.404182
O2	C14	1.351161
O2	C9	1.413366
N3	C8	1.448514
N3	H28	1.008959
N3	C13	1.339784
N4	C13	1.341755
N4	C12	1.317960
N5	C12	1.317865
N5	C22	1.342384
N6	C13	1.329889
N6	C22	1.330089
N7	C22	1.334285
N7	H45	1.004974
N7	H46	1.004873
C8	C11	1.518873
C8	H25	1.091137
C8	C9	1.526866
C9	H27	1.096925
C9	H26	1.095448
C10	C15	1.512204
C10	C16	1.516384
C10	C12	1.521551
C11	H31	1.088680
C11	H29	1.089753
C11	H30	1.092314
C14	C18	1.397879
C14	C17	1.387851
C15	H33	1.090594
C15	H32	1.089835
C15	H34	1.088030
C16	H37	1.090841
C16	H35	1.089805
C16	H36	1.089943
C17	C19	1.398481
C17	H47	1.082890
C18	H38	1.084306
C18	C20	1.384399
C19	C21	1.385515
C19	C23	1.500743
C20	C21	1.398372
C20	C24	1.500383
C21	H39	1.084720
C23	H42	1.091637
C23	H40	1.089511
C23	H41	1.091634
C24	H43	1.091620
C24	H48	1.091561
C24	H44	1.089437

Solvation input


CPCM Dielectric	-0.03217918Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1111.29737239	Eh
Nuclear Repulsion	2044.33937389	Eh
Electronic Energy	-3155.63674628	Eh
One Electron Energy	-5575.69884448	Eh
Two Electron Energy	2420.06209820	Eh
Potential Energy	-2217.73844609	Eh
Kinetic Energy	1106.44107370	Eh
Virial Ratio	2.00438912
Dispersion correction	-0.020155537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.08126	10.87218	-1.20908
y	17.72306	-18.31107	-0.58801
z	4.33608	-5.18974	-0.85366
μ [Debye]			4.04806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29737239	Eh
Final Single Point Energy	-1111.31752793
CPCM Dielectric	-0.03217918	Eh
Nuclear Repulsion	2044.33937389	Eh
Dispersion correction	-0.020155537	Eh

Report data

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