triaziflam_CONF198_octanol

Title:	triaziflam_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371333
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_CONF198_octanol
F	3.770105	-3.627354	1.885803
O	-1.908064	1.330074	-0.385773
N	-1.061664	-1.373545	-0.432393
N	0.708927	-2.170723	0.805483
N	2.506267	-3.189663	-0.321812
N	0.666126	-2.340577	-1.553647
N	2.445377	-3.313695	-2.601034
C	-1.751350	-0.776493	0.692522
C	-1.440523	0.710603	0.796401
C	2.505316	-3.082729	2.109438
C	-3.243745	-1.058712	0.595190
C	1.876418	-2.791233	0.759864
C	0.135028	-1.971996	-0.387392
C	-1.742833	2.657976	-0.557863
C	2.687953	-1.814592	2.922828
C	1.677672	-4.122851	2.846384
C	-1.108505	3.492001	0.351259
C	-2.261532	3.180841	-1.745749
C	-0.990354	4.858012	0.075785
C	-2.151543	4.531406	-2.025905
C	-1.510780	5.364955	-1.104262
C	1.850473	-2.933470	-1.469342
C	-0.307954	5.754199	1.067063
C	-2.708062	5.101049	-3.297114
H	-1.363462	-1.235344	1.602159
H	-1.933448	1.130106	1.680983
H	-0.360774	0.855935	0.913809
H	-1.437639	-1.207607	-1.353539
H	-3.433661	-2.130944	0.633922
H	-3.676208	-0.675967	-0.330031
H	-3.775045	-0.596391	1.427242
H	3.299048	-1.083536	2.391755
H	3.175311	-2.044299	3.871151
H	1.726676	-1.355081	3.142213
H	1.581358	-5.040197	2.263528
H	0.676647	-3.745226	3.046747
H	2.142412	-4.370421	3.801687
H	-2.752890	2.513743	-2.445260
H	-1.420292	6.424685	-1.317180
H	-0.859697	5.797509	2.008221
H	0.695692	5.396688	1.303210
H	-0.217625	6.772751	0.691074
H	-3.442948	5.881683	-3.092571
H	-3.194843	4.337638	-3.903074
H	3.349639	-3.751967	-2.575424
H	2.012681	-3.134565	-3.490647
H	-0.698590	3.107933	1.277305
H	-1.923582	5.555721	-3.904823

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	1.395106
O2	C14	1.349163
O2	C9	1.414169
N3	H28	1.008664
N3	C8	1.448300
N3	C13	1.338746
N4	C12	1.322932
N4	C13	1.338583
N5	C12	1.313575
N5	C22	1.346301
N6	C13	1.333442
N6	C22	1.327143
N7	H45	1.005200
N7	C22	1.333870
N7	H46	1.005348
C8	C9	1.522780
C8	H25	1.090156
C8	C11	1.521961
C9	H26	1.096104
C9	H27	1.095794
C10	C12	1.517179
C10	C16	1.519848
C10	C15	1.517607
C11	H29	1.089610
C11	H30	1.090666
C11	H31	1.090106
C14	C18	1.397680
C14	C17	1.387254
C15	H32	1.090834
C15	H33	1.090688
C15	H34	1.087811
C16	H37	1.090815
C16	H36	1.088484
C16	H35	1.091110
C17	H47	1.083097
C17	C19	1.398511
C18	C20	1.383695
C18	H38	1.084328
C19	C21	1.385765
C19	C23	1.500484
C20	C24	1.500060
C20	C21	1.398144
C21	H39	1.084689
C23	H41	1.091277
C23	H42	1.089484
C23	H40	1.091822
C24	H48	1.091534
C24	H43	1.091460
C24	H44	1.089468

Solvation input


CPCM Dielectric	-0.03199250Eh
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	-1111.29857576	Eh
Nuclear Repulsion	2041.49749460	Eh
Electronic Energy	-3152.79607036	Eh
One Electron Energy	-5569.95729664	Eh
Two Electron Energy	2417.16122628	Eh
Potential Energy	-2217.74137199	Eh
Kinetic Energy	1106.44279624	Eh
Virial Ratio	2.00438864
Dispersion correction	-0.020213902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.65791	13.58460	-1.07331
y	19.52484	-18.80371	0.72113
z	5.43017	-5.47002	-0.03985
μ [Debye]			3.28827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29857576	Eh
Final Single Point Energy	-1111.31878966
CPCM Dielectric	-0.0319925	Eh
Nuclear Repulsion	2041.4974946	Eh
Dispersion correction	-0.020213902	Eh

Report data

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