triaziflam_CONF178_water

Title:	triaziflam_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371250
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_CONF178_water
F	2.327893	-1.779880	2.515779
O	-2.047811	1.112059	0.077387
N	-1.598466	-1.713310	-0.066427
N	0.555778	-2.049912	0.665981
N	2.136556	-2.913484	-0.848390
N	-0.091673	-2.537379	-1.562480
N	1.477516	-3.397486	-2.981068
C	-2.015875	-1.020556	1.138626
C	-1.500885	0.409701	1.178635
C	2.841328	-2.440275	1.398050
C	-3.528437	-1.099882	1.263281
C	1.762561	-2.460190	0.332815
C	-0.344010	-2.104250	-0.328721
C	-1.632867	2.376879	-0.161203
C	3.177987	-3.859388	1.819855
C	4.062802	-1.667506	0.936705
C	-2.182241	2.993783	-1.288325
C	-0.721754	3.059783	0.632140
C	-1.818823	4.285531	-1.628070
C	-0.347500	4.364091	0.295675
C	-0.895745	4.964213	-0.826805
C	1.160129	-2.934931	-1.770152
C	-2.397305	4.952693	-2.840142
C	0.631885	5.097094	1.163859
H	-1.573207	-1.523798	1.999102
H	-1.795800	0.875915	2.125399
H	-0.408080	0.411674	1.132251
H	-2.223443	-1.675786	-0.857148
H	-3.857931	-0.578897	2.160304
H	-3.857640	-2.135049	1.340518
H	-4.036342	-0.651029	0.409982
H	2.291182	-4.389261	2.169832
H	3.915137	-3.849454	2.623559
H	3.598882	-4.418838	0.986924
H	4.531159	-2.154949	0.085327
H	4.797913	-1.618007	1.740309
H	3.802451	-0.650044	0.643226
H	-0.287786	2.604531	1.513379
H	-0.603842	5.975185	-1.089128
H	-1.617548	5.207937	-3.559662
H	-3.119327	4.313419	-3.346107
H	-2.901572	5.883681	-2.577017
H	0.198900	5.328011	2.138876
H	0.943122	6.037117	0.710416
H	2.431532	-3.629578	-3.196051
H	0.804973	-3.362893	-3.727232
H	-2.893379	2.447445	-1.897557
H	1.526327	4.500538	1.347647

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	1.396086
O2	C14	1.352358
O2	C9	1.416044
N3	C13	1.339885
N3	C8	1.451307
N3	H28	1.008585
N4	C13	1.342387
N4	C12	1.317442
N5	C12	1.319315
N5	C22	1.342950
N6	C13	1.331704
N6	C22	1.329731
N7	C22	1.334545
N7	H45	1.005102
N7	H46	1.005123
C8	C9	1.520674
C8	C11	1.519762
C8	H25	1.090700
C9	H26	1.095761
C9	H27	1.093791
C10	C16	1.517238
C10	C15	1.518269
C10	C12	1.516199
C11	H29	1.088413
C11	H30	1.088995
C11	H31	1.089750
C14	C18	1.387760
C14	C17	1.397421
C15	H33	1.090609
C15	H34	1.088077
C15	H32	1.090721
C16	H37	1.090478
C16	H35	1.087108
C16	H36	1.090237
C17	C19	1.384237
C17	H47	1.084143
C18	C20	1.398032
C18	H38	1.082666
C19	C21	1.398109
C19	C23	1.499622
C20	C21	1.385886
C20	C24	1.500077
C21	H39	1.084475
C23	H40	1.091274
C23	H42	1.090990
C23	H41	1.089031
C24	H48	1.090726
C24	H43	1.091539
C24	H44	1.089092

Solvation input


CPCM Dielectric	-0.03545105Eh
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	-1111.28608106	Eh
Nuclear Repulsion	2079.40109480	Eh
Electronic Energy	-3190.68717587	Eh
One Electron Energy	-5646.53198852	Eh
Two Electron Energy	2455.84481265	Eh
Potential Energy	-2217.74820460	Eh
Kinetic Energy	1106.46212353	Eh
Virial Ratio	2.00435980
Dispersion correction	-0.020342200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54116	2.69245	0.15129
y	13.77306	-14.00565	-0.23258
z	0.30315	-1.23564	-0.93249
μ [Debye]			2.47290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28608106	Eh
Final Single Point Energy	-1111.30642326
CPCM Dielectric	-0.03545105	Eh
Nuclear Repulsion	2079.4010948	Eh
Dispersion correction	-0.020342200	Eh

Report data

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