triaziflam_CONF298_water

Title:	triaziflam_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371217
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_CONF298_water
F	3.900074	-2.488992	1.276348
O	-1.974961	1.393141	0.357415
N	-1.579883	-2.101195	-0.614271
N	0.477869	-2.043544	0.408951
N	2.170181	-3.486752	-0.361498
N	0.025429	-3.525541	-1.380501
N	1.690623	-4.924006	-2.070125
C	-2.101235	-0.974658	0.132958
C	-1.573480	0.322023	-0.476361
C	2.626715	-1.947086	1.467715
C	-3.618944	-1.039882	0.132542
C	1.703096	-2.542200	0.423903
C	-0.325065	-2.563931	-0.526784
C	-1.575176	2.647918	0.041082
C	2.739860	-0.442831	1.296945
C	2.166746	-2.339919	2.860366
C	-0.795124	2.961783	-1.063015
C	-1.996165	3.657078	0.911410
C	-0.430430	4.290087	-1.302347
C	-1.641290	4.975309	0.681476
C	-0.854616	5.282035	-0.432649
C	1.275429	-3.956671	-1.252177
C	0.412096	4.618767	-2.499570
C	-2.088000	6.065430	1.610338
H	-1.738284	-1.047620	1.159714
H	-0.481864	0.279995	-0.544789
H	-1.972475	0.447019	-1.490110
H	-2.142299	-2.462667	-1.369708
H	-4.046212	-0.213054	0.696567
H	-3.967981	-1.965420	0.589553
H	-4.013572	-0.991371	-0.884759
H	3.447440	-0.036043	2.019875
H	1.777848	0.036935	1.461182
H	3.081097	-0.182428	0.294379
H	2.111439	-3.424398	2.966172
H	1.181620	-1.928135	3.069240
H	2.859292	-1.954043	3.609018
H	-2.604315	3.396440	1.769882
H	-0.571240	6.312209	-0.617899
H	-0.104196	4.368415	-3.427747
H	0.661755	5.678190	-2.534153
H	1.346084	4.055001	-2.494049
H	-1.234105	6.581573	2.051710
H	-2.699298	5.676405	2.423304
H	2.621419	-5.294381	-1.991637
H	1.061781	-5.330956	-2.740447
H	-0.457501	2.197058	-1.751094
H	-2.674358	6.818440	1.081857

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	1.397042
O2	C9	1.415508
O2	C14	1.354385
N3	H28	1.008791
N3	C8	1.448877
N3	C13	1.340279
N4	C13	1.338322
N4	C12	1.322899
N5	C12	1.314230
N5	C22	1.347113
N6	C13	1.332806
N6	C22	1.328473
N7	C22	1.333102
N7	H45	1.004848
N7	H46	1.005178
C8	C11	1.519110
C8	H25	1.091460
C8	C9	1.526819
C9	H26	1.094566
C9	H27	1.096589
C10	C15	1.518139
C10	C16	1.518343
C10	C12	1.515512
C11	H29	1.088268
C11	H30	1.089636
C11	H31	1.092239
C14	C18	1.397536
C14	C17	1.387812
C15	H32	1.090309
C15	H33	1.087482
C15	H34	1.090592
C16	H35	1.091031
C16	H36	1.087965
C16	H37	1.090413
C17	C19	1.398096
C17	H47	1.082703
C18	H38	1.083860
C18	C20	1.384391
C19	C23	1.500408
C19	C21	1.385738
C20	C21	1.397931
C20	C24	1.500233
C21	H39	1.084379
C23	H41	1.088992
C23	H40	1.091213
C23	H42	1.090961
C24	H43	1.091031
C24	H48	1.090932
C24	H44	1.089008

Solvation input


CPCM Dielectric	-0.03732334Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28629689	Eh
Nuclear Repulsion	2061.21270075	Eh
Electronic Energy	-3172.49899764	Eh
One Electron Energy	-5609.45073537	Eh
Two Electron Energy	2436.95173773	Eh
Potential Energy	-2217.72716565	Eh
Kinetic Energy	1106.44086876	Eh
Virial Ratio	2.00437929
Dispersion correction	-0.020546386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64943	10.42541	-1.22402
y	22.00080	-22.08438	-0.08357
z	1.86459	-2.96069	-1.09610
μ [Debye]			4.18173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28629689	Eh
Final Single Point Energy	-1111.30684328
CPCM Dielectric	-0.03732334	Eh
Nuclear Repulsion	2061.21270075	Eh
Dispersion correction	-0.020546386	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License