triaziflam_CONF204_water

Title:	triaziflam_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371240
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_CONF204_water
F	3.804244	-3.400721	1.858380
O	-1.949300	1.253288	-0.388202
N	-1.201577	-1.503640	-0.418116
N	0.636856	-2.164075	0.803471
N	2.482727	-3.077306	-0.337487
N	0.579051	-2.349102	-1.555348
N	2.401845	-3.221869	-2.614347
C	-1.873969	-0.861418	0.694312
C	-1.502808	0.611200	0.792600
C	2.508262	-2.935428	2.091536
C	-3.375141	-1.078918	0.582502
C	1.842277	-2.707101	0.748788
C	0.039609	-2.009013	-0.384097
C	-1.722123	2.576071	-0.551533
C	2.621201	-1.642956	2.878039
C	1.765445	-4.015514	2.858600
C	-1.069156	3.375140	0.375397
C	-2.193978	3.127601	-1.746014
C	-0.882814	4.735709	0.110391
C	-2.015283	4.473253	-2.016062
C	-1.355266	5.271816	-1.077090
C	1.797635	-2.871115	-1.478779
C	-0.173774	5.592640	1.116981
C	-2.517696	5.073986	-3.295203
H	-1.521680	-1.325170	1.615019
H	-1.974478	1.049422	1.678995
H	-0.418000	0.716383	0.902655
H	-1.582376	-1.337997	-1.337780
H	-3.777487	-0.702704	-0.359398
H	-3.893449	-0.569314	1.395055
H	-3.615699	-2.139905	0.647556
H	3.157980	-0.879355	2.313623
H	3.153317	-1.820166	3.813355
H	1.635912	-1.252563	3.121836
H	1.705889	-4.940283	2.282835
H	0.751412	-3.695127	3.088562
H	2.273041	-4.226504	3.800679
H	-2.702196	2.489063	-2.459657
H	-1.211644	6.327104	-1.281626
H	-0.693133	5.589995	2.076641
H	0.838422	5.230110	1.303076
H	-0.100330	6.626145	0.781354
H	-3.222481	5.883956	-3.101019
H	-3.021809	4.335334	-3.916797
H	3.324318	-3.620328	-2.595238
H	1.941964	-3.092040	-3.498794
H	-0.697403	2.968173	1.307407
H	-1.700491	5.499029	-3.880114

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	1.396577
O2	C14	1.352051
O2	C9	1.416307
N3	H28	1.009073
N3	C8	1.449847
N3	C13	1.340560
N4	C12	1.323219
N4	C13	1.338307
N5	C12	1.314238
N5	C22	1.347002
N6	C13	1.333599
N6	C22	1.327896
N7	H45	1.005033
N7	C22	1.333271
N7	H46	1.005282
C8	C9	1.521849
C8	H25	1.089438
C8	C11	1.520962
C9	H26	1.095540
C9	H27	1.095438
C10	C12	1.516127
C10	C16	1.518799
C10	C15	1.517177
C11	H31	1.089859
C11	H29	1.091144
C11	H30	1.090221
C14	C18	1.397719
C14	C17	1.387111
C15	H32	1.090772
C15	H33	1.090581
C15	H34	1.087492
C16	H37	1.090726
C16	H36	1.088023
C16	H35	1.090986
C17	C19	1.398606
C17	H47	1.082804
C18	C20	1.384065
C18	H38	1.084114
C19	C21	1.385905
C19	C23	1.500097
C20	C24	1.499834
C20	C21	1.398211
C21	H39	1.084479
C23	H40	1.091187
C23	H41	1.091146
C23	H42	1.089115
C24	H48	1.091149
C24	H43	1.091092
C24	H44	1.089089

Solvation input


CPCM Dielectric	-0.03669819Eh
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	-1111.28642468	Eh
Nuclear Repulsion	2050.07033567	Eh
Electronic Energy	-3161.35676035	Eh
One Electron Energy	-5587.23361000	Eh
Two Electron Energy	2425.87684965	Eh
Potential Energy	-2217.73018844	Eh
Kinetic Energy	1106.44376376	Eh
Virial Ratio	2.00437678
Dispersion correction	-0.020330889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.23263	13.14441	-1.08822
y	19.09458	-18.40776	0.68682
z	5.50164	-5.50043	0.00121
μ [Debye]			3.27088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28642468	Eh
Final Single Point Energy	-1111.30675557
CPCM Dielectric	-0.03669819	Eh
Nuclear Repulsion	2050.07033567	Eh
Dispersion correction	-0.020330889	Eh

Report data

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