triaziflam_CONF258_water

Title:	triaziflam_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371230
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_CONF258_water
F	3.491596	-1.973218	1.869430
O	-1.335323	0.667917	0.139507
N	-1.827906	-2.003076	-0.487819
N	0.114518	-1.941074	0.756535
N	2.170779	-2.299958	-0.331026
N	0.141905	-2.417259	-1.558157
N	2.153595	-2.842975	-2.549038
C	-2.636650	-1.289319	0.482548
C	-2.669806	0.202869	0.174288
C	2.128713	-1.714409	2.032463
C	-4.049741	-1.845074	0.493840
C	1.432231	-2.021755	0.721720
C	-0.488073	-2.109405	-0.425481
C	-1.067381	1.930636	-0.256510
C	1.979406	-0.236599	2.352335
C	1.624754	-2.605089	3.151835
C	0.288331	2.231559	-0.415575
C	-2.031631	2.898638	-0.494389
C	0.683660	3.498071	-0.808233
C	-1.641213	4.181239	-0.892582
C	-0.293965	4.469243	-1.045757
C	1.463405	-2.516076	-1.455603
C	2.136279	3.832896	-0.972710
C	-2.687174	5.225885	-1.147229
H	-2.191213	-1.436199	1.465584
H	-3.162769	0.372824	-0.790817
H	-3.247943	0.724273	0.944904
H	-2.212568	-2.053167	-1.421100
H	-4.520435	-1.757252	-0.487387
H	-4.668234	-1.304511	1.210010
H	-4.050939	-2.896209	0.778821
H	2.491610	0.003704	3.284917
H	0.930036	0.029167	2.464839
H	2.400206	0.382022	1.557859
H	0.571138	-2.420366	3.347687
H	2.177574	-2.401155	4.069547
H	1.743577	-3.660460	2.903283
H	-3.086242	2.683546	-0.373044
H	0.007169	5.463976	-1.355101
H	2.767587	2.953378	-0.853101
H	2.336517	4.258792	-1.956720
H	2.455720	4.572540	-0.236514
H	-2.240338	6.178482	-1.428212
H	-3.302760	5.394432	-0.262337
H	3.157829	-2.874500	-2.522342
H	1.685699	-2.964613	-3.430261
H	1.026179	1.458609	-0.227852
H	-3.361621	4.924415	-1.950385

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	1.396786
O2	C14	1.350215
O2	C9	1.413621
N3	C8	1.450906
N3	H28	1.010687
N3	C13	1.345490
N4	C13	1.337390
N4	C12	1.320640
N5	C12	1.315722
N5	C22	1.346016
N6	C22	1.329152
N6	C13	1.332142
N7	H45	1.005083
N7	C22	1.333726
N7	H46	1.005125
C8	C11	1.518492
C8	H25	1.089196
C8	C9	1.524057
C9	H26	1.096962
C9	H27	1.095424
C10	C15	1.519386
C10	C12	1.515782
C10	C16	1.516667
C11	H30	1.089790
C11	H31	1.089082
C11	H29	1.091820
C14	C18	1.386864
C14	C17	1.397788
C15	H34	1.091310
C15	H32	1.090783
C15	H33	1.088332
C16	H37	1.090736
C16	H35	1.087468
C16	H36	1.090594
C17	C19	1.383661
C17	H47	1.084948
C18	C20	1.398588
C18	H38	1.083141
C19	C23	1.499754
C19	C21	1.398336
C20	C21	1.386177
C20	C24	1.500055
C21	H39	1.084375
C23	H42	1.091375
C23	H41	1.090760
C23	H40	1.089224
C24	H43	1.089061
C24	H48	1.091248
C24	H44	1.091049

Solvation input


CPCM Dielectric	-0.04087580Eh
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	-1111.28508086	Eh
Nuclear Repulsion	2146.80211674	Eh
Electronic Energy	-3258.08719760	Eh
One Electron Energy	-5781.46489779	Eh
Two Electron Energy	2523.37770020	Eh
Potential Energy	-2217.74152821	Eh
Kinetic Energy	1106.45644735	Eh
Virial Ratio	2.00436405
Dispersion correction	-0.022724362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84689	12.67254	-2.17435
y	16.59779	-15.98366	0.61413
z	2.55234	-3.40074	-0.84840
μ [Debye]			6.13450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28508086	Eh
Final Single Point Energy	-1111.30780522
CPCM Dielectric	-0.0408758	Eh
Nuclear Repulsion	2146.80211674	Eh
Dispersion correction	-0.022724362	Eh

Report data

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