triaziflam_CONF92_gas

Title:	triaziflam_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371363
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_CONF92_gas
F	3.878232	-2.814894	1.086232
O	-2.307526	1.423993	1.530277
N	-1.488677	-0.981081	-0.186640
N	0.507189	-1.767132	0.640760
N	2.365446	-1.887366	-0.798817
N	0.290926	-1.065145	-1.608435
N	2.139295	-1.145874	-2.945333
C	-2.132279	-0.987167	1.109705
C	-1.747067	0.211569	1.979070
C	2.569231	-2.651501	1.503233
C	-3.637654	-1.096395	0.917996
C	1.770127	-2.056446	0.358335
C	-0.194826	-1.280754	-0.387334
C	-1.757974	2.111623	0.499808
C	2.570701	-1.710691	2.697290
C	2.012153	-4.022457	1.855046
C	-2.618913	2.992835	-0.154239
C	-0.434045	2.017054	0.096960
C	-2.167938	3.773191	-1.204937
C	0.028480	2.785292	-0.970495
C	-0.838999	3.656761	-1.610149
C	1.570506	-1.375013	-1.751558
C	-3.090177	4.733306	-1.898792
C	1.451157	2.636034	-1.425237
H	-1.777594	-1.871552	1.644487
H	-2.155611	0.057885	2.980233
H	-0.660079	0.262698	2.086266
H	-1.938502	-0.496846	-0.947058
H	-3.891481	-2.017217	0.394147
H	-4.036395	-0.257209	0.346680
H	-4.148263	-1.104431	1.880453
H	3.004907	-0.745683	2.434038
H	3.157825	-2.136772	3.511236
H	1.556435	-1.543504	3.053363
H	0.973976	-3.942601	2.171167
H	2.589261	-4.467964	2.665844
H	2.057065	-4.692503	0.996052
H	0.259663	1.348349	0.590652
H	-0.478827	4.255160	-2.439554
H	-3.085742	4.580142	-2.978682
H	-4.117454	4.626973	-1.552946
H	-2.789100	5.766791	-1.719703
H	2.146368	2.677917	-0.586220
H	1.732686	3.419432	-2.127549
H	3.082057	-1.449295	-3.102265
H	1.571278	-0.853184	-3.717935
H	-3.648186	3.059093	0.177607
H	1.602108	1.675523	-1.920754

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	1.383499
O2	C14	1.355252
O2	C9	1.409078
N3	C8	1.447332
N3	H28	1.007503
N3	C13	1.343180
N4	C12	1.326076
N4	C13	1.336550
N5	C12	1.312248
N5	C22	1.342442
N6	C22	1.324321
N6	C13	1.331739
N7	C22	1.342060
N7	H45	1.002742
N7	H46	1.002609
C8	H25	1.092671
C8	C9	1.530082
C8	C11	1.521459
C9	H27	1.093457
C9	H26	1.092179
C10	C15	1.520164
C10	C16	1.521062
C10	C12	1.517712
C11	H30	1.090701
C11	H29	1.089385
C11	H31	1.089546
C14	C18	1.387090
C14	C17	1.394822
C15	H34	1.087876
C15	H33	1.090306
C15	H32	1.090448
C16	H35	1.088173
C16	H36	1.090378
C16	H37	1.090344
C17	C19	1.384305
C17	H47	1.083473
C18	C20	1.394123
C18	H38	1.082649
C19	C21	1.394214
C19	C23	1.501260
C20	C24	1.501026
C20	C21	1.386050
C21	H39	1.084305
C23	H41	1.089135
C23	H42	1.091243
C23	H40	1.090707
C24	H43	1.090423
C24	H44	1.089134
C24	H48	1.091286

Total SCF energy

	Value	Units
Total Energy	-1111.25941708	Eh
Nuclear Repulsion	2183.63689089	Eh
Electronic Energy	-3294.89630797	Eh
One Electron Energy	-5853.28929745	Eh
Two Electron Energy	2558.39298948	Eh
Potential Energy	-2217.76196177	Eh
Kinetic Energy	1106.50254469	Eh
Virial Ratio	2.00429902
Dispersion correction	-0.025431360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.12687	11.40419	-0.72268
y	8.58560	-8.63111	-0.04551
z	2.60628	-3.03416	-0.42788
μ [Debye]			2.13785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.25941708	Eh
Final Single Point Energy	-1111.28484844
Nuclear Repulsion	2183.63689089	Eh
Dispersion correction	-0.025431360	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License