triaziflam_CONF1_water

Title:	triaziflam_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371272
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_CONF1_water
F	1.647512	-0.409808	2.519681
O	-2.923863	0.913402	-0.687157
N	-2.018143	-1.648136	-0.168074
N	0.110754	-1.238332	0.615624
N	1.917959	-1.419021	-0.880197
N	-0.282781	-1.889257	-1.627064
N	1.501449	-2.028345	-3.042974
C	-2.695994	-0.962294	0.913833
C	-3.538550	0.199011	0.370599
C	2.374477	-0.872696	1.418288
C	-3.596699	-1.901063	1.700711
C	1.388562	-1.178933	0.305499
C	-0.696511	-1.574152	-0.402251
C	-1.716525	1.508299	-0.491556
C	3.074251	-2.153041	1.841163
C	3.356036	0.214095	1.030908
C	-1.288352	2.010099	0.728630
C	-0.904594	1.612754	-1.619487
C	-0.032110	2.610798	0.828094
C	0.341669	2.213088	-1.535308
C	0.767450	2.711381	-0.302968
C	1.028442	-1.775338	-1.821459
C	0.456725	3.102197	2.157746
C	1.237488	2.275387	-2.735749
H	-1.927026	-0.577270	1.580040
H	-4.461858	-0.188560	-0.064315
H	-3.823436	0.857082	1.197848
H	-2.581071	-1.873215	-0.976531
H	-3.012040	-2.673963	2.197947
H	-4.324841	-2.386282	1.048866
H	-4.147587	-1.354204	2.467610
H	2.355892	-2.918482	2.137166
H	3.740345	-1.959277	2.682879
H	3.673696	-2.549899	1.024041
H	3.989126	-0.111348	0.208752
H	4.002164	0.449832	1.877356
H	2.841595	1.125833	0.723301
H	-1.255680	1.216034	-2.564901
H	1.741797	3.181312	-0.225858
H	1.326233	3.749513	2.050009
H	-0.314268	3.657388	2.692566
H	0.749035	2.263875	2.793461
H	2.007697	1.502844	-2.685282
H	1.750367	3.234798	-2.805475
H	2.486293	-1.957828	-3.230162
H	0.880877	-2.298834	-3.785301
H	-1.911802	1.939045	1.612096
H	0.682163	2.120623	-3.659934

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	1.398503
O2	C9	1.416701
O2	C14	1.360084
N3	C8	1.449270
N3	C13	1.344256
N3	H28	1.010520
N4	C13	1.341835
N4	C12	1.316244
N5	C12	1.320522
N5	C22	1.343196
N6	C13	1.330650
N6	C22	1.330441
N7	H45	1.004953
N7	C22	1.334109
N7	H46	1.004651
C8	C9	1.534155
C8	C11	1.520439
C8	H25	1.087836
C9	H27	1.094787
C9	H26	1.091723
C10	C12	1.517929
C10	C15	1.519141
C10	C16	1.514806
C11	H29	1.089240
C11	H31	1.091177
C11	H30	1.091114
C14	C17	1.387079
C14	C18	1.393690
C15	H33	1.090739
C15	H34	1.088356
C15	H32	1.090668
C16	H35	1.087500
C16	H37	1.091118
C16	H36	1.090655
C17	H47	1.083629
C17	C19	1.396022
C18	H38	1.083723
C18	C20	1.385878
C19	C23	1.499469
C19	C21	1.388782
C20	C21	1.395796
C20	C24	1.499144
C21	H39	1.084497
C23	H41	1.090275
C23	H40	1.089344
C23	H42	1.091954
C24	H48	1.089245
C24	H44	1.090127
C24	H43	1.092058

Solvation input


CPCM Dielectric	-0.03897602Eh
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	-1111.28212925	Eh
Nuclear Repulsion	2289.64447011	Eh
Electronic Energy	-3400.92659937	Eh
One Electron Energy	-6067.85619942	Eh
Two Electron Energy	2666.92960006	Eh
Potential Energy	-2217.73050158	Eh
Kinetic Energy	1106.44837232	Eh
Virial Ratio	2.00436871
Dispersion correction	-0.028835220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.56972	-2.50691	0.06282
y	4.99582	-5.58367	-0.58785
z	3.50718	-4.30910	-0.80192
μ [Debye]			2.53236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28212925	Eh
Final Single Point Energy	-1111.31096447
CPCM Dielectric	-0.03897602	Eh
Nuclear Repulsion	2289.64447011	Eh
Dispersion correction	-0.028835220	Eh

Report data

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