triaziflam_CONF206_water

Title:	triaziflam_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371239
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_CONF206_water
F	3.797880	-3.426246	1.866407
O	-1.937058	1.263143	-0.397792
N	-1.189388	-1.497158	-0.423855
N	0.642514	-2.166207	0.802723
N	2.482922	-3.097880	-0.332093
N	0.586243	-2.360555	-1.555445
N	2.403531	-3.252153	-2.608320
C	-1.860615	-0.850746	0.686770
C	-1.486610	0.621323	0.781670
C	2.507203	-2.944837	2.096275
C	-3.362207	-1.066053	0.576091
C	1.843985	-2.718289	0.751835
C	0.047874	-2.011634	-0.386258
C	-1.718808	2.587878	-0.557781
C	2.635033	-1.648245	2.873690
C	1.752314	-4.010821	2.871316
C	-1.055158	3.385356	0.362906
C	-2.211927	3.143309	-1.741791
C	-0.879658	4.748179	0.102222
C	-2.044594	4.491335	-2.007223
C	-1.373301	5.288174	-1.074803
C	1.800709	-2.891532	-1.475085
C	-0.159776	5.603511	1.102476
C	-2.573135	5.097106	-3.273419
H	-1.508711	-1.312790	1.608448
H	-1.953994	1.061432	1.669403
H	-0.401178	0.724525	0.887344
H	-1.568921	-1.333249	-1.344333
H	-3.604530	-2.126275	0.645543
H	-3.764024	-0.693161	-0.367239
H	-3.879574	-0.552275	1.386487
H	3.181506	-0.895268	2.304331
H	3.164256	-1.825210	3.810661
H	1.654391	-1.244234	3.113914
H	1.680449	-4.938566	2.301829
H	0.742695	-3.676582	3.100764
H	2.258715	-4.221853	3.814001
H	-2.728586	2.506122	-2.450573
H	-1.238307	6.345270	-1.275871
H	-0.667497	5.597108	2.068359
H	0.855256	5.242419	1.275332
H	-0.092536	6.638154	0.769066
H	-3.285423	5.895934	-3.061143
H	-3.077066	4.357783	-3.894374
H	3.323214	-3.656851	-2.586276
H	1.946067	-3.122099	-3.493978
H	-0.666653	2.975481	1.286768
H	-1.770282	5.538217	-3.866193

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	1.396582
O2	C14	1.352092
O2	C9	1.416322
N3	H28	1.009055
N3	C8	1.449787
N3	C13	1.340491
N4	C12	1.323222
N4	C13	1.338344
N5	C12	1.314241
N5	C22	1.347006
N6	C13	1.333636
N6	C22	1.327901
N7	H45	1.005029
N7	C22	1.333290
N7	H46	1.005275
C8	C9	1.521799
C8	H25	1.089409
C8	C11	1.520982
C9	H26	1.095543
C9	H27	1.095436
C10	C12	1.516147
C10	C16	1.518838
C10	C15	1.517190
C11	H29	1.089777
C11	H30	1.091044
C11	H31	1.090128
C14	C18	1.397694
C14	C17	1.387107
C15	H32	1.090769
C15	H33	1.090554
C15	H34	1.087470
C16	H37	1.090702
C16	H36	1.087976
C16	H35	1.090959
C17	H47	1.082799
C17	C19	1.398586
C18	C20	1.384062
C18	H38	1.084120
C19	C21	1.385881
C19	C23	1.500110
C20	C24	1.499855
C20	C21	1.398211
C21	H39	1.084483
C23	H41	1.091126
C23	H42	1.089114
C23	H40	1.091216
C24	H48	1.091115
C24	H43	1.091119
C24	H44	1.089096

Solvation input


CPCM Dielectric	-0.03668453Eh
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	-1111.28641662	Eh
Nuclear Repulsion	2048.96556186	Eh
Electronic Energy	-3160.25197848	Eh
One Electron Energy	-5585.01867030	Eh
Two Electron Energy	2424.76669182	Eh
Potential Energy	-2217.73042390	Eh
Kinetic Energy	1106.44400728	Eh
Virial Ratio	2.00437655
Dispersion correction	-0.020319373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.27543	13.18893	-1.08650
y	19.25680	-18.55904	0.69776
z	5.50223	-5.50168	0.00054
μ [Debye]			3.28212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28641662	Eh
Final Single Point Energy	-1111.30673599
CPCM Dielectric	-0.03668453	Eh
Nuclear Repulsion	2048.96556186	Eh
Dispersion correction	-0.020319373	Eh

Report data

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