triaziflam_CONF187_octanol

Title:	triaziflam_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371339
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_CONF187_octanol
F	2.072112	-1.711038	2.629155
O	-2.868882	1.171555	-0.670039
N	-1.505295	-1.266997	-0.379587
N	0.542878	-1.711150	0.556913
N	2.190784	-2.736981	-0.774058
N	0.066542	-2.254484	-1.701318
N	1.714684	-3.216844	-2.956348
C	-2.010300	-0.606440	0.807212
C	-3.164449	0.308607	0.408884
C	2.726114	-2.219606	1.506667
C	-2.494120	-1.586575	1.868444
C	1.740352	-2.219041	0.353354
C	-0.268364	-1.755818	-0.512295
C	-2.041469	2.229179	-0.499251
C	3.172189	-3.632238	1.838832
C	3.898961	-1.304345	1.199366
C	-1.684201	2.899981	-1.671532
C	-1.571532	2.676528	0.726719
C	-0.857289	4.008861	-1.624030
C	-0.732885	3.792846	0.785421
C	-0.381784	4.446685	-0.385252
C	1.305999	-2.725644	-1.783695
C	-0.472295	4.734657	-2.879221
C	-0.224121	4.261468	2.116836
H	-1.198130	-0.013858	1.232668
H	-4.004998	-0.296571	0.060496
H	-3.512788	0.860657	1.287055
H	-2.099557	-1.335583	-1.191910
H	-1.681970	-2.234793	2.193192
H	-3.302872	-2.213756	1.489625
H	-2.861444	-1.052842	2.746288
H	3.696987	-4.078469	0.996892
H	2.322542	-4.270532	2.085781
H	3.851355	-3.620785	2.692208
H	4.585247	-1.273077	2.046650
H	3.565561	-0.286953	0.989558
H	4.449151	-1.665357	0.332685
H	-1.839554	2.180781	1.651363
H	0.272048	5.310871	-0.339712
H	-0.920680	4.280145	-3.761901
H	-0.789497	5.778422	-2.845868
H	0.610039	4.736226	-3.019723
H	-1.044407	4.516268	2.790244
H	0.408208	5.142874	2.016586
H	2.624568	-3.636282	-3.037462
H	1.077373	-3.286982	-3.730634
H	-2.064188	2.540472	-2.621085
H	0.364084	3.485848	2.610975

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	1.395113
O2	C9	1.412839
O2	C14	1.353643
N3	C13	1.336621
N3	H28	1.008821
N3	C8	1.449088
N4	C13	1.342875
N4	C12	1.316561
N5	C12	1.319928
N5	C22	1.342513
N6	C13	1.332143
N6	C22	1.328545
N7	C22	1.335446
N7	H45	1.005185
N7	H46	1.005288
C8	H25	1.091690
C8	C9	1.525790
C8	C11	1.523470
C9	H26	1.092766
C9	H27	1.094205
C10	C12	1.517188
C10	C15	1.518172
C10	C16	1.519114
C11	H31	1.091058
C11	H29	1.088685
C11	H30	1.091302
C14	C18	1.387070
C14	C17	1.397089
C15	H34	1.090710
C15	H32	1.087841
C15	H33	1.091010
C16	H35	1.090805
C16	H36	1.090991
C16	H37	1.088198
C17	C19	1.384072
C17	H47	1.084107
C18	H38	1.082852
C18	C20	1.397477
C19	C21	1.397271
C19	C23	1.500168
C20	C21	1.386093
C20	C24	1.500371
C21	H39	1.084614
C23	H40	1.089383
C23	H41	1.091410
C23	H42	1.091417
C24	H44	1.089388
C24	H48	1.091671
C24	H43	1.091453

Solvation input


CPCM Dielectric	-0.03339895Eh
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	-1111.29620055	Eh
Nuclear Repulsion	2108.97490895	Eh
Electronic Energy	-3220.27110950	Eh
One Electron Energy	-5705.61371306	Eh
Two Electron Energy	2485.34260356	Eh
Potential Energy	-2217.73787817	Eh
Kinetic Energy	1106.44167762	Eh
Virial Ratio	2.00438751
Dispersion correction	-0.021118928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31517	-0.40086	-0.08570
y	10.57813	-11.04474	-0.46661
z	3.82155	-4.55494	-0.73339
μ [Debye]			2.22016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29620055	Eh
Final Single Point Energy	-1111.31731948
CPCM Dielectric	-0.03339895	Eh
Nuclear Repulsion	2108.97490895	Eh
Dispersion correction	-0.021118928	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License