triaziflam_CONF155_octanol

Title:	triaziflam_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371349
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_CONF155_octanol
F	1.931107	-2.770975	3.150389
O	-1.879151	1.461761	-0.387531
N	-0.673413	-1.104897	-0.401291
N	0.914075	-2.211670	0.848212
N	2.589843	-3.414611	-0.284706
N	0.934716	-2.258218	-1.520494
N	2.582689	-3.438076	-2.570984
C	-1.398973	-0.576327	0.734991
C	-1.286920	0.939425	0.786507
C	2.598687	-3.427111	2.115463
C	-2.843598	-1.059381	0.721238
C	1.985753	-2.974134	0.803321
C	0.417975	-1.876392	-0.353220
C	-1.876011	2.795238	-0.597742
C	2.385376	-4.920357	2.298806
C	4.065173	-3.044175	2.197534
C	-1.346221	3.723773	0.286409
C	-2.456078	3.219502	-1.796511
C	-1.396897	5.086506	-0.023529
C	-2.512700	4.565992	-2.110848
C	-1.979723	5.495354	-1.212414
C	2.019270	-3.020693	-1.434217
C	-0.817273	6.083000	0.936933
C	-3.133803	5.031799	-3.394493
H	-0.909505	-0.947664	1.634751
H	-1.797712	1.312093	1.681593
H	-0.233322	1.231900	0.853167
H	-1.023007	-0.891523	-1.323294
H	-2.882144	-2.146038	0.793050
H	-3.365785	-0.766205	-0.190365
H	-3.394503	-0.649660	1.568337
H	2.789136	-5.247231	3.258003
H	2.891669	-5.478496	1.513106
H	1.325758	-5.178594	2.266529
H	4.205709	-1.969383	2.075411
H	4.637819	-3.548705	1.422463
H	4.476290	-3.336606	3.164455
H	-2.862295	2.479612	-2.477086
H	-2.021787	6.552372	-1.452090
H	-0.916784	7.102593	0.566054
H	-1.311644	6.034054	1.908946
H	0.243860	5.895559	1.111150
H	-3.967947	5.710630	-3.207650
H	-3.510793	4.199248	-3.987564
H	3.445695	-3.953136	-2.546255
H	2.236350	-3.111384	-3.456658
H	-0.889653	3.417388	1.219525
H	-2.413689	5.576591	-4.007701

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	1.395439
O2	C14	1.349948
O2	C9	1.414898
N3	C13	1.337402
N3	C8	1.448089
N3	H28	1.008878
N4	C13	1.342373
N4	C12	1.316002
N5	C12	1.320132
N5	C22	1.342423
N6	C22	1.328559
N6	C13	1.332419
N7	H46	1.005533
N7	H45	1.005325
N7	C22	1.335623
C8	C9	1.520761
C8	H25	1.089513
C8	C11	1.523309
C9	H26	1.095887
C9	H27	1.095470
C10	C16	1.517879
C10	C15	1.519506
C10	C12	1.517430
C11	H30	1.090711
C11	H31	1.090387
C11	H29	1.089709
C14	C18	1.397686
C14	C17	1.387291
C15	H33	1.088658
C15	H34	1.091109
C15	H32	1.090838
C16	H35	1.090799
C16	H37	1.090628
C16	H36	1.087754
C17	H47	1.083066
C17	C19	1.398453
C18	C20	1.383853
C18	H38	1.084266
C19	C21	1.385745
C19	C23	1.500484
C20	C24	1.500163
C20	C21	1.398200
C21	H39	1.084666
C23	H42	1.091553
C23	H40	1.089506
C23	H41	1.091608
C24	H48	1.091507
C24	H43	1.091567
C24	H44	1.089493

Solvation input


CPCM Dielectric	-0.03070113Eh
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	-1111.29879112	Eh
Nuclear Repulsion	2021.66938723	Eh
Electronic Energy	-3132.96817834	Eh
One Electron Energy	-5530.62716828	Eh
Two Electron Energy	2397.65898993	Eh
Potential Energy	-2217.73864206	Eh
Kinetic Energy	1106.43985094	Eh
Virial Ratio	2.00439151
Dispersion correction	-0.019742108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.65740	7.00518	0.34777
y	13.93555	-13.89000	0.04555
z	-0.73974	-0.16194	-0.90167
μ [Debye]			2.45917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29879112	Eh
Final Single Point Energy	-1111.31853322
CPCM Dielectric	-0.03070113	Eh
Nuclear Repulsion	2021.66938723	Eh
Dispersion correction	-0.019742108	Eh

Report data

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