triaziflam_CONF7_water

Title:	triaziflam_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371205
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_CONF7_water
F	3.131184	0.342429	0.755245
O	-2.893207	0.779283	-0.628547
N	-1.998374	-1.812713	-0.179643
N	0.135723	-1.292516	0.522239
N	1.871326	-1.239807	-1.061832
N	-0.317555	-1.869454	-1.725822
N	1.399946	-1.794356	-3.227706
C	-2.664863	-1.137161	0.918742
C	-3.520383	0.021380	0.392339
C	2.389286	-0.746775	1.245611
C	-3.542843	-2.086192	1.717076
C	1.386974	-1.103335	0.158335
C	-0.694963	-1.640984	-0.472360
C	-1.715533	1.413306	-0.369786
C	1.752228	-0.313586	2.546945
C	3.349239	-1.903409	1.454642
C	-1.387601	1.955819	0.865607
C	-0.826960	1.509191	-1.437155
C	-0.156936	2.588846	1.039311
C	0.405814	2.124201	-1.272805
C	0.733869	2.652889	-0.025325
C	0.968596	-1.630300	-1.975823
C	0.202016	3.196000	2.363854
C	1.389786	2.176257	-2.403196
H	-1.888557	-0.749092	1.575119
H	-4.424411	-0.373403	-0.075645
H	-3.840284	0.647570	1.231092
H	-2.579658	-2.023478	-0.979474
H	-2.944639	-2.872024	2.176458
H	-4.298097	-2.555431	1.084269
H	-4.060259	-1.551752	2.514763
H	2.526804	0.024061	3.236233
H	1.231076	-1.143501	3.019166
H	1.037123	0.494919	2.405221
H	3.885486	-2.147229	0.538619
H	2.805057	-2.792183	1.773632
H	4.076246	-1.660558	2.230543
H	-1.097010	1.079533	-2.394423
H	1.698534	3.127879	0.115538
H	-0.389293	2.773651	3.175419
H	1.255800	3.045524	2.599129
H	0.026735	4.273855	2.360248
H	2.304919	1.640213	-2.147721
H	1.678307	3.202437	-2.635316
H	2.360016	-1.611011	-3.460851
H	0.762445	-2.064427	-3.956166
H	-2.071212	1.889137	1.703461
H	0.983704	1.729648	-3.309715

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	1.406143
O2	C9	1.417736
O2	C14	1.362299
N3	C8	1.451560
N3	C13	1.346868
N3	H28	1.010961
N4	C13	1.341900
N4	C12	1.316755
N5	C12	1.319859
N5	C22	1.342679
N6	C13	1.328835
N6	C22	1.331871
N7	H45	1.004841
N7	C22	1.334237
N7	H46	1.004987
C8	C9	1.533373
C8	C11	1.519489
C8	H25	1.088154
C9	H27	1.094512
C9	H26	1.091847
C10	C15	1.512272
C10	C12	1.521162
C10	C16	1.517566
C11	H29	1.089225
C11	H31	1.090711
C11	H30	1.091347
C14	C17	1.388544
C14	C18	1.392132
C15	H32	1.090455
C15	H34	1.088642
C15	H33	1.087819
C16	H37	1.090660
C16	H35	1.089085
C16	H36	1.089866
C17	C19	1.394788
C17	H47	1.083407
C18	C20	1.387436
C18	H38	1.083464
C19	C23	1.500632
C19	C21	1.389635
C20	C24	1.499565
C20	C21	1.394036
C21	H39	1.084452
C23	H40	1.089341
C23	H42	1.092020
C23	H41	1.090164
C24	H44	1.090949
C24	H43	1.090907
C24	H48	1.089100

Solvation input


CPCM Dielectric	-0.03892538Eh
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	-1111.28018665	Eh
Nuclear Repulsion	2307.18064411	Eh
Electronic Energy	-3418.46083077	Eh
One Electron Energy	-6102.82821327	Eh
Two Electron Energy	2684.36738250	Eh
Potential Energy	-2217.73020413	Eh
Kinetic Energy	1106.45001748	Eh
Virial Ratio	2.00436547
Dispersion correction	-0.030105353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11885	3.05283	-1.06602
y	2.26415	-3.16202	-0.89787
z	11.59181	-11.28569	0.30612
μ [Debye]			3.62710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28018665	Eh
Final Single Point Energy	-1111.31029201
CPCM Dielectric	-0.03892538	Eh
Nuclear Repulsion	2307.18064411	Eh
Dispersion correction	-0.030105353	Eh

Report data

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