triaziflam_CONF86_water

Title:	triaziflam_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371196
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_CONF86_water
F	1.263570	-2.108461	3.292272
O	-2.634616	1.442714	0.781309
N	-1.380843	-1.104740	-0.456933
N	0.375990	-1.661240	0.915080
N	2.533509	-1.800756	-0.013561
N	0.691076	-1.243727	-1.397793
N	2.804566	-1.408791	-2.247321
C	-2.329812	-0.995736	0.635745
C	-2.175314	0.282738	1.456835
C	2.256173	-2.284205	2.324834
C	-3.736224	-1.152719	0.080558
C	1.674273	-1.876299	0.984570
C	-0.069646	-1.333863	-0.308325
C	-1.871635	2.044605	-0.170300
C	2.614212	-3.759579	2.299199
C	3.433342	-1.411734	2.716719
C	-0.484605	2.014093	-0.201727
C	-2.575379	2.771202	-1.131525
C	0.204175	2.699601	-1.204010
C	-1.902191	3.463237	-2.126663
C	-0.507325	3.415375	-2.157154
C	1.984213	-1.480447	-1.197248
C	1.703591	2.650592	-1.235621
C	-2.655819	4.250479	-3.157499
H	-2.138743	-1.814673	1.331739
H	-2.807877	0.196381	2.341301
H	-1.149110	0.395926	1.811868
H	-1.665801	-0.742059	-1.354676
H	-3.864769	-2.134769	-0.373731
H	-3.962531	-0.401930	-0.678140
H	-4.472505	-1.055645	0.877285
H	1.747209	-4.371701	2.048158
H	2.990063	-4.073942	3.273429
H	3.390815	-3.954344	1.562358
H	3.155992	-0.357016	2.744217
H	4.251480	-1.527676	2.010160
H	3.798217	-1.699588	3.703175
H	-3.658739	2.786516	-1.094498
H	0.028262	3.945219	-2.937169
H	2.133827	3.046930	-0.314520
H	2.065728	1.626037	-1.338868
H	2.104917	3.229967	-2.066005
H	-3.732270	4.118300	-3.057001
H	-2.375101	3.953050	-4.168774
H	3.794509	-1.529655	-2.122926
H	2.459198	-1.113590	-3.144089
H	0.083954	1.465435	0.538834
H	-2.443461	5.317526	-3.070768

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	1.397170
O2	C14	1.360137
O2	C9	1.418745
N3	C8	1.451334
N3	H28	1.009297
N3	C13	1.339335
N4	C12	1.317808
N4	C13	1.342567
N5	C12	1.319189
N5	C22	1.343666
N6	C22	1.329834
N6	C13	1.331827
N7	H46	1.005294
N7	C22	1.334454
N7	H45	1.005022
C8	C9	1.527270
C8	H25	1.091592
C8	C11	1.520155
C9	H27	1.091767
C9	H26	1.090813
C10	C15	1.518413
C10	C12	1.517004
C10	C16	1.516742
C11	H30	1.091110
C11	H29	1.089644
C11	H31	1.089177
C14	C17	1.387721
C14	C18	1.395404
C15	H32	1.090600
C15	H33	1.090510
C15	H34	1.088109
C16	H36	1.087206
C16	H35	1.090921
C16	H37	1.090454
C17	H47	1.082920
C17	C19	1.396034
C18	C20	1.386504
C18	H38	1.084101
C19	C23	1.500550
C19	C21	1.388182
C20	C21	1.396020
C20	C24	1.500109
C21	H39	1.084441
C23	H40	1.091153
C23	H42	1.089163
C23	H41	1.091566
C24	H48	1.091425
C24	H43	1.089182
C24	H44	1.090845

Solvation input


CPCM Dielectric	-0.03572827Eh
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	-1111.28269960	Eh
Nuclear Repulsion	2180.66119311	Eh
Electronic Energy	-3291.94389271	Eh
One Electron Energy	-5848.66057369	Eh
Two Electron Energy	2556.71668098	Eh
Potential Energy	-2217.72215922	Eh
Kinetic Energy	1106.43945962	Eh
Virial Ratio	2.00437732
Dispersion correction	-0.024892868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34509	2.25461	0.90952
y	6.98177	-7.16733	-0.18556
z	-6.18930	4.75610	-1.43320
μ [Debye]			4.34025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2826996	Eh
Final Single Point Energy	-1111.30759247
CPCM Dielectric	-0.03572827	Eh
Nuclear Repulsion	2180.66119311	Eh
Dispersion correction	-0.024892868	Eh

Report data

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