triaziflam_CONF274_octanol

Title:	triaziflam_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371302
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_CONF274_octanol
F	2.071531	-2.124645	2.501797
O	-1.194321	0.777282	0.457157
N	-1.957202	-1.853644	-0.003816
N	0.259532	-1.948861	0.628482
N	1.864771	-2.522068	-0.993356
N	-0.431550	-2.484410	-1.570848
N	1.161453	-3.060780	-3.100878
C	-2.402001	-1.136282	1.172456
C	-2.466593	0.363158	0.905237
C	2.605490	-1.920955	1.225165
C	-3.765403	-1.644370	1.610338
C	1.492301	-2.169214	0.221771
C	-0.675563	-2.096070	-0.320659
C	-0.995718	2.053515	0.072377
C	3.771456	-2.872910	1.058574
C	3.035899	-0.466461	1.133420
C	-1.943099	3.061173	0.177875
C	0.267650	2.330484	-0.458648
C	-1.628131	4.357279	-0.242241
C	0.589417	3.609920	-0.873959
C	-0.370390	4.620719	-0.761226
C	0.850009	-2.684949	-1.858804
C	-2.657462	5.442148	-0.121407
C	1.947551	3.916252	-1.431903
H	-1.679507	-1.320355	1.967427
H	-3.232635	0.577519	0.149262
H	-2.748434	0.885818	1.826505
H	-2.609902	-1.917471	-0.772254
H	-4.113215	-1.103403	2.490738
H	-3.720368	-2.702708	1.865849
H	-4.512712	-1.517057	0.824210
H	4.510999	-2.694571	1.840198
H	4.258883	-2.724481	0.097666
H	3.454190	-3.914941	1.116817
H	2.197649	0.204325	1.326369
H	3.428420	-0.243872	0.141206
H	3.821828	-0.253336	1.859737
H	0.992214	1.527756	-0.542266
H	-0.125833	5.626452	-1.085195
H	-2.975596	5.574911	0.914358
H	-2.274805	6.398761	-0.475351
H	-3.552788	5.207910	-0.700295
H	2.495550	4.601516	-0.782223
H	1.878222	4.394242	-2.410425
H	2.117216	-3.246941	-3.350131
H	0.439164	-3.222416	-3.781283
H	-2.927004	2.866745	0.587127
H	2.549861	3.015256	-1.543678

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	1.398711
O2	C14	1.347690
O2	C9	1.411010
N3	C13	1.342296
N3	H28	1.010242
N3	C8	1.447781
N4	C12	1.316696
N4	C13	1.340501
N5	C22	1.343604
N5	C12	1.319005
N6	C13	1.331662
N6	C22	1.328732
N7	H45	1.005120
N7	C22	1.334539
N7	H46	1.005375
C8	C9	1.524434
C8	H25	1.089890
C8	C11	1.519460
C9	H26	1.097392
C9	H27	1.096058
C10	C16	1.519612
C10	C12	1.519086
C10	C15	1.514413
C11	H30	1.089676
C11	H29	1.090286
C11	H31	1.092097
C14	C17	1.387096
C14	C18	1.398141
C15	H33	1.087640
C15	H34	1.090816
C15	H32	1.090718
C16	H36	1.090003
C16	H37	1.091166
C16	H35	1.090801
C17	H47	1.083217
C17	C19	1.398425
C18	H38	1.084600
C18	C20	1.383103
C19	C23	1.500355
C19	C21	1.385878
C20	C24	1.499890
C20	C21	1.398447
C21	H39	1.084557
C23	H40	1.091625
C23	H41	1.089409
C23	H42	1.091599
C24	H43	1.091776
C24	H48	1.089525
C24	H44	1.091232

Solvation input


CPCM Dielectric	-0.03566265Eh
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	-1111.29629877	Eh
Nuclear Repulsion	2134.63313548	Eh
Electronic Energy	-3245.92943425	Eh
One Electron Energy	-5757.25259550	Eh
Two Electron Energy	2511.32316125	Eh
Potential Energy	-2217.74300463	Eh
Kinetic Energy	1106.44670585	Eh
Virial Ratio	2.00438303
Dispersion correction	-0.022025122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26615	3.26214	-1.00401
y	16.99045	-16.55999	0.43046
z	-1.12671	-0.24805	-1.37475
μ [Debye]			4.46321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29629877	Eh
Final Single Point Energy	-1111.3183239
CPCM Dielectric	-0.03566265	Eh
Nuclear Repulsion	2134.63313548	Eh
Dispersion correction	-0.022025122	Eh

Report data

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