triaziflam_CONF310_gas

Title:	triaziflam_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371382
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_CONF310_gas
F	3.830902	-2.422214	1.306362
O	-2.054401	1.360773	0.246029
N	-1.619724	-2.133574	-0.679797
N	0.442732	-1.992949	0.315777
N	2.106911	-3.545169	-0.279222
N	-0.043713	-3.669303	-1.281368
N	1.603924	-5.157262	-1.812346
C	-2.149722	-1.002172	0.050546
C	-1.604943	0.291313	-0.549497
C	2.595762	-1.800344	1.354090
C	-3.668631	-1.058034	0.032359
C	1.661390	-2.508980	0.391767
C	-0.369838	-2.611467	-0.542470
C	-1.564507	2.597269	0.015858
C	2.781777	-0.351312	0.928600
C	2.060645	-1.913239	2.773873
C	-0.691106	2.910622	-1.014962
C	-1.990012	3.594416	0.895402
C	-0.233364	4.220996	-1.168858
C	-1.544961	4.894859	0.750143
C	-0.663135	5.198591	-0.289484
C	1.200935	-4.092582	-1.105673
C	0.724543	4.541260	-2.279833
C	-1.987013	5.970550	1.699028
H	-1.797222	-1.066617	1.082912
H	-0.511387	0.243584	-0.559054
H	-1.951501	0.395809	-1.587085
H	-2.204549	-2.611139	-1.344540
H	-4.091398	-0.223874	0.587456
H	-4.029013	-1.981556	0.485925
H	-4.056017	-1.004348	-0.988288
H	3.473841	0.151602	1.604609
H	1.832871	0.180447	0.949145
H	3.188290	-0.290314	-0.081293
H	2.734774	-1.415038	3.471121
H	1.969050	-2.957417	3.074597
H	1.079742	-1.448246	2.848226
H	-2.673329	3.331000	1.693590
H	-0.310689	6.217150	-0.409000
H	0.334831	4.220897	-3.247166
H	0.925404	5.609946	-2.342195
H	1.680529	4.035050	-2.133365
H	-1.150142	6.335186	2.297073
H	-2.751824	5.613837	2.387274
H	2.537483	-5.502744	-1.693359
H	0.971365	-5.614287	-2.440927
H	-0.353555	2.155960	-1.713830
H	-2.396468	6.827884	1.163312

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	1.383680
O2	C14	1.349777
O2	C9	1.406634
N3	C13	1.345160
N3	H28	1.005968
N3	C8	1.447194
N4	C12	1.325590
N4	C13	1.333950
N5	C12	1.312403
N5	C22	1.342935
N6	C22	1.326342
N6	C13	1.330919
N7	C22	1.339899
N7	H45	1.002521
N7	H46	1.002056
C8	C11	1.520045
C8	H25	1.092790
C8	C9	1.526414
C9	H26	1.094639
C9	H27	1.098913
C10	C15	1.521623
C10	C16	1.521473
C10	C12	1.516998
C11	H29	1.087514
C11	H30	1.090179
C11	H31	1.093010
C14	C18	1.396050
C14	C17	1.386942
C15	H34	1.090347
C15	H32	1.090350
C15	H33	1.087939
C16	H36	1.090473
C16	H35	1.090325
C16	H37	1.088080
C17	H47	1.082530
C17	C19	1.396528
C18	H38	1.083242
C18	C20	1.382144
C19	C23	1.501473
C19	C21	1.383363
C20	C21	1.396673
C20	C24	1.500968
C21	H39	1.084419
C23	H41	1.089185
C23	H42	1.091609
C23	H40	1.090982
C24	H48	1.090718
C24	H43	1.091316
C24	H44	1.088973

Total SCF energy

	Value	Units
Total Energy	-1111.26340744	Eh
Nuclear Repulsion	2071.32621413	Eh
Electronic Energy	-3182.58962158	Eh
One Electron Energy	-5628.69746346	Eh
Two Electron Energy	2446.10784188	Eh
Potential Energy	-2217.75654572	Eh
Kinetic Energy	1106.49313828	Eh
Virial Ratio	2.00431116
Dispersion correction	-0.020791226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.76611	9.92144	-0.84467
y	22.53108	-22.71217	-0.18109
z	1.50074	-2.14922	-0.64849
μ [Debye]			2.74561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26340744	Eh
Final Single Point Energy	-1111.28419867
Nuclear Repulsion	2071.32621413	Eh
Dispersion correction	-0.020791226	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License