triaziflam_CONF77_water

Title:	triaziflam_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371201
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_CONF77_water
F	2.499778	0.107475	-0.183406
O	-2.483939	1.584656	-0.725139
N	-1.709082	-2.003022	-0.226546
N	0.554124	-1.587361	-0.292555
N	1.989421	-3.314945	-0.997244
N	-0.348106	-3.693317	-0.905081
N	1.091795	-5.340583	-1.554426
C	-2.076676	-0.666633	0.200145
C	-2.000390	0.282423	-1.002131
C	2.953597	-1.200616	-0.390024
C	-3.471696	-0.712833	0.800104
C	1.738865	-2.089017	-0.578884
C	-0.468817	-2.435207	-0.484150
C	-1.768415	2.436195	0.053101
C	3.714191	-1.626195	0.853111
C	3.831038	-1.174611	-1.626814
C	-2.418834	3.625113	0.383495
C	-0.473865	2.201834	0.503343
C	-1.787138	4.581316	1.164410
C	0.165753	3.154349	1.298873
C	-0.492739	4.334082	1.619926
C	0.899406	-4.087837	-1.139094
C	-2.480143	5.864276	1.516737
C	1.540864	2.888630	1.838265
H	-1.374056	-0.347261	0.971581
H	-0.983213	0.315688	-1.401964
H	-2.651121	-0.097707	-1.791260
H	-2.457012	-2.650312	-0.424610
H	-4.210738	-1.028763	0.060627
H	-3.769488	0.263714	1.176925
H	-3.508110	-1.409359	1.637364
H	3.070569	-1.618256	1.733534
H	4.553670	-0.953477	1.030750
H	4.109867	-2.632558	0.731589
H	4.244004	-2.158910	-1.830332
H	4.662830	-0.486251	-1.477159
H	3.269592	-0.852775	-2.504505
H	0.055721	1.291369	0.252018
H	0.006498	5.073194	2.237131
H	-2.511904	6.012184	2.597024
H	-1.956709	6.723478	1.094387
H	-3.503984	5.884029	1.146213
H	2.065461	2.130413	1.260895
H	1.489034	2.531717	2.869077
H	2.022144	-5.684737	-1.715155
H	0.316013	-5.972137	-1.652711
H	-3.426426	3.795536	0.022131
H	2.149527	3.792566	1.843828

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	1.399909
O2	C14	1.357480
O2	C9	1.416459
N3	C13	1.338432
N3	H28	1.008768
N3	C8	1.450216
N4	C12	1.318049
N4	C13	1.342371
N5	C12	1.319357
N5	C22	1.343732
N6	C13	1.332139
N6	C22	1.329171
N7	H45	1.004901
N7	C22	1.333749
N7	H46	1.005166
C8	C11	1.519265
C8	H25	1.091232
C8	C9	1.533621
C9	H26	1.093445
C9	H27	1.091180
C10	C16	1.516650
C10	C12	1.516739
C10	C15	1.518224
C11	H29	1.092163
C11	H30	1.088264
C11	H31	1.089715
C14	C17	1.394895
C14	C18	1.390504
C15	H32	1.090622
C15	H34	1.088161
C15	H33	1.090335
C16	H37	1.090478
C16	H36	1.090006
C16	H35	1.086649
C17	H47	1.083914
C17	C19	1.386792
C18	H38	1.082854
C18	C20	1.396160
C19	C23	1.500126
C19	C21	1.394306
C20	C24	1.500827
C20	C21	1.388689
C21	H39	1.084650
C23	H41	1.091142
C23	H40	1.090828
C23	H42	1.089003
C24	H48	1.089771
C24	H43	1.087865
C24	H44	1.092084

Solvation input


CPCM Dielectric	-0.03371873Eh
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	-1111.28360165	Eh
Nuclear Repulsion	2125.40276637	Eh
Electronic Energy	-3236.68636802	Eh
One Electron Energy	-5738.61993068	Eh
Two Electron Energy	2501.93356266	Eh
Potential Energy	-2217.71565727	Eh
Kinetic Energy	1106.43205562	Eh
Virial Ratio	2.00438486
Dispersion correction	-0.022690357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80828	0.87117	0.06289
y	10.96705	-12.98108	-2.01403
z	7.69122	-7.70299	-0.01177
μ [Debye]			5.12185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28360165	Eh
Final Single Point Energy	-1111.30629201
CPCM Dielectric	-0.03371873	Eh
Nuclear Repulsion	2125.40276637	Eh
Dispersion correction	-0.022690357	Eh

Report data

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