triaziflam_CONF310_water

Title:	triaziflam_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371216
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_water
F	3.827754	-2.343611	1.274939
O	-2.098706	1.343976	0.220937
N	-1.660099	-2.176227	-0.625824
N	0.407380	-1.998932	0.358291
N	2.115677	-3.476127	-0.302146
N	-0.045420	-3.649558	-1.275795
N	1.632167	-5.085194	-1.849253
C	-2.199074	-1.023528	0.066707
C	-1.654586	0.254502	-0.566110
C	2.573298	-1.735501	1.342693
C	-3.715946	-1.089259	0.031824
C	1.642756	-2.469505	0.397949
C	-0.399221	-2.615725	-0.512374
C	-1.575174	2.572488	0.001139
C	2.737737	-0.292077	0.899368
C	2.083753	-1.847240	2.775099
C	-0.676346	2.867494	-1.013598
C	-1.996748	3.573784	0.879841
C	-0.182965	4.169323	-1.146965
C	-1.517654	4.865975	0.752294
C	-0.605633	5.153607	-0.267717
C	1.213821	-4.046125	-1.126201
C	0.802899	4.475530	-2.235456
C	-1.957389	5.944408	1.697033
H	-1.864294	-1.058958	1.105444
H	-0.561753	0.216379	-0.584947
H	-2.010362	0.348113	-1.599013
H	-2.233693	-2.621286	-1.325598
H	-4.155485	-0.246639	0.562187
H	-4.076539	-2.000441	0.508861
H	-4.087651	-1.070645	-0.994860
H	3.433550	0.227769	1.558588
H	1.784865	0.231885	0.935466
H	3.117555	-0.233095	-0.121440
H	2.779566	-1.347550	3.449824
H	1.991726	-2.889834	3.082354
H	1.110612	-1.374416	2.886793
H	-2.702451	3.325913	1.664293
H	-0.223845	6.163166	-0.372225
H	0.410323	4.204110	-3.216444
H	1.057701	5.534139	-2.258681
H	1.728818	3.914559	-2.097351
H	-1.118057	6.318076	2.285949
H	-2.716373	5.586819	2.391504
H	2.574364	-5.421429	-1.754120
H	1.000298	-5.562220	-2.468489
H	-0.344411	2.109409	-1.711851
H	-2.371097	6.798175	1.158630

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	1.395725
O2	C14	1.353380
O2	C9	1.415500
N3	C13	1.340091
N3	H28	1.008351
N3	C8	1.448726
N4	C12	1.322560
N4	C13	1.337571
N5	C12	1.314182
N5	C22	1.348076
N6	C22	1.328658
N6	C13	1.332966
N7	C22	1.333222
N7	H45	1.004908
N7	H46	1.005120
C8	C11	1.518696
C8	H25	1.091928
C8	C9	1.526527
C9	H26	1.093660
C9	H27	1.096462
C10	C15	1.518898
C10	C16	1.517869
C10	C12	1.515655
C11	H29	1.088342
C11	H30	1.089883
C11	H31	1.092058
C14	C18	1.397296
C14	C17	1.387304
C15	H34	1.090775
C15	H32	1.090397
C15	H33	1.088028
C16	H36	1.090815
C16	H37	1.087677
C16	H35	1.090458
C17	H47	1.082789
C17	C19	1.398560
C18	H38	1.083892
C18	C20	1.384036
C19	C23	1.500168
C19	C21	1.385836
C20	C21	1.398191
C20	C24	1.499639
C21	H39	1.084386
C23	H41	1.089090
C23	H42	1.091370
C23	H40	1.090927
C24	H48	1.090848
C24	H43	1.091296
C24	H44	1.089136

Solvation input


CPCM Dielectric	-0.03688899Eh
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	-1111.28563975	Eh
Nuclear Repulsion	2073.72281889	Eh
Electronic Energy	-3185.00845864	Eh
One Electron Energy	-5634.45795057	Eh
Two Electron Energy	2449.44949193	Eh
Potential Energy	-2217.73430327	Eh
Kinetic Energy	1106.44866352	Eh
Virial Ratio	2.00437162
Dispersion correction	-0.020866780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.62661	9.48536	-1.14126
y	22.32919	-22.46152	-0.13233
z	1.51144	-2.56540	-1.05397
μ [Debye]			3.96294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28563975	Eh
Final Single Point Energy	-1111.30650653
CPCM Dielectric	-0.03688899	Eh
Nuclear Repulsion	2073.72281889	Eh
Dispersion correction	-0.020866780	Eh

Report data

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