triaziflam_CONF341_octanol

Title:	triaziflam_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371289
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_CONF341_octanol
F	3.974597	-1.811848	0.758130
O	-1.963383	1.391113	0.435715
N	-1.458835	-2.047585	-0.668752
N	0.598726	-2.071256	0.351988
N	2.266189	-3.495489	-0.494275
N	0.127621	-3.452120	-1.512058
N	1.783027	-4.816900	-2.294245
C	-1.974924	-0.976489	0.160100
C	-1.512380	0.358316	-0.417657
C	2.781101	-2.132135	1.426004
C	-3.488236	-1.088022	0.234187
C	1.810141	-2.590284	0.348081
C	-0.213267	-2.536841	-0.609838
C	-1.662806	2.670974	0.126852
C	2.325055	-0.894075	2.165401
C	3.074529	-3.280731	2.371839
C	-0.946745	3.052979	-0.999151
C	-2.119694	3.638081	1.026966
C	-0.683400	4.406321	-1.232011
C	-1.863005	4.980260	0.805606
C	-1.140415	5.354900	-0.331526
C	1.376496	-3.899616	-1.415171
C	0.084199	4.807852	-2.457213
C	-2.344692	6.026246	1.767196
H	-1.555536	-1.088967	1.161737
H	-0.419210	0.370225	-0.486962
H	-1.918129	0.480749	-1.429581
H	-2.027938	-2.365714	-1.439702
H	-3.783737	-2.052964	0.647214
H	-3.943494	-0.987147	-0.754068
H	-3.907751	-0.314074	0.874878
H	2.129186	-0.061572	1.489800
H	3.094715	-0.587672	2.875283
H	1.414345	-1.089640	2.728105
H	3.797148	-2.976494	3.130418
H	3.472127	-4.142990	1.837380
H	2.165086	-3.593091	2.886235
H	-2.676915	3.323731	1.902224
H	-0.934462	6.404701	-0.510092
H	0.299276	5.875849	-2.464347
H	1.034720	4.276054	-2.525260
H	-0.473648	4.577738	-3.367187
H	-2.909065	5.590116	2.590734
H	-2.989565	6.753976	1.271372
H	2.718556	-5.182014	-2.250266
H	1.158481	-5.157086	-3.004656
H	-0.581265	2.321926	-1.709379
H	-1.509544	6.583613	2.195434

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	1.404661
O2	C14	1.350477
O2	C9	1.413618
N3	C8	1.449341
N3	H28	1.009677
N3	C13	1.339508
N4	C13	1.342092
N4	C12	1.317927
N5	C12	1.317930
N5	C22	1.342729
N6	C13	1.329640
N6	C22	1.330161
N7	C22	1.333960
N7	H45	1.005215
N7	H46	1.005220
C8	C11	1.519224
C8	H25	1.091702
C8	C9	1.526255
C9	H27	1.097093
C9	H26	1.095429
C10	C15	1.512441
C10	C16	1.516567
C10	C12	1.521375
C11	H31	1.088794
C11	H29	1.090424
C11	H30	1.092741
C14	C18	1.397944
C14	C17	1.388004
C15	H33	1.090959
C15	H32	1.089891
C15	H34	1.088244
C16	H35	1.090954
C16	H36	1.089597
C16	H37	1.090531
C17	C19	1.398252
C17	H47	1.082792
C18	H38	1.084153
C18	C20	1.384317
C19	C21	1.385474
C19	C23	1.500518
C20	C21	1.398414
C20	C24	1.500255
C21	H39	1.084613
C23	H42	1.091878
C23	H40	1.089462
C23	H41	1.091297
C24	H48	1.091567
C24	H44	1.091464
C24	H43	1.089468

Solvation input


CPCM Dielectric	-0.03219456Eh
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	-1111.29742021	Eh
Nuclear Repulsion	2048.97849826	Eh
Electronic Energy	-3160.27591847	Eh
One Electron Energy	-5584.99602193	Eh
Two Electron Energy	2424.72010346	Eh
Potential Energy	-2217.73287544	Eh
Kinetic Energy	1106.43545522	Eh
Virial Ratio	2.00439426
Dispersion correction	-0.020241134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.78955	10.58600	-1.20355
y	17.68992	-18.34389	-0.65397
z	4.70438	-5.47230	-0.76793
μ [Debye]			3.99144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29742021	Eh
Final Single Point Energy	-1111.31766135
CPCM Dielectric	-0.03219456	Eh
Nuclear Repulsion	2048.97849826	Eh
Dispersion correction	-0.020241134	Eh

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