triaziflam_CONF200_water

Title:	triaziflam_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371241
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_CONF200_water
F	3.931570	-4.027029	1.168117
O	-1.870098	1.513215	0.034238
N	-1.029054	-1.220328	0.014203
N	0.905061	-2.192508	0.804388
N	2.185832	-3.514057	-0.664614
N	0.199310	-2.467711	-1.437827
N	1.486666	-3.737283	-2.827785
C	-1.309246	-0.470077	1.221392
C	-0.999812	1.006925	1.030656
C	2.876784	-3.255111	1.656121
C	-2.739299	-0.713424	1.681653
C	1.931818	-2.970757	0.505412
C	0.056507	-1.972164	-0.207359
C	-1.777423	2.812715	-0.329254
C	3.471082	-1.972294	2.207119
C	2.170010	-4.068853	2.726541
C	-2.669111	3.226743	-1.322417
C	-0.876298	3.714131	0.218481
C	-2.663481	4.536516	-1.769143
C	-0.862987	5.039722	-0.226996
C	-1.752582	5.439061	-1.211881
C	1.277301	-3.222062	-1.615736
C	-3.617464	4.988859	-2.834690
C	0.113600	6.010095	0.369953
H	-0.627411	-0.822730	1.993456
H	-1.143956	1.535602	1.979185
H	0.046391	1.130846	0.730520
H	-1.628236	-1.059346	-0.781131
H	-2.886519	-1.762815	1.932615
H	-3.468218	-0.447770	0.915774
H	-2.958600	-0.123977	2.571852
H	3.988750	-1.408822	1.429802
H	4.183174	-2.201942	3.000164
H	2.694958	-1.336399	2.626007
H	1.753069	-4.988972	2.315189
H	1.356965	-3.497539	3.168533
H	2.868129	-4.330831	3.521983
H	-0.177756	3.414701	0.989812
H	-1.742436	6.467472	-1.555762
H	-4.264534	4.178016	-3.166138
H	-4.254409	5.799447	-2.477424
H	-3.083448	5.367236	-3.707734
H	-0.028562	6.103731	1.447741
H	0.008217	7.002196	-0.066889
H	2.291662	-4.312635	-3.003347
H	0.845017	-3.550292	-3.578686
H	-3.366677	2.509687	-1.740272
H	1.143131	5.684397	0.213363

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	1.395198
O2	C14	1.352559
O2	C9	1.416537
N3	C8	1.448685
N3	H28	1.008707
N3	C13	1.338951
N4	C12	1.322607
N4	C13	1.338741
N5	C12	1.314785
N5	C22	1.347339
N6	C13	1.334171
N6	C22	1.327690
N7	H45	1.004923
N7	C22	1.333548
N7	H46	1.005252
C8	C11	1.521877
C8	H25	1.088736
C8	C9	1.521073
C9	H26	1.095438
C9	H27	1.095435
C10	C12	1.515899
C10	C16	1.519047
C10	C15	1.517369
C11	H31	1.089952
C11	H29	1.088980
C11	H30	1.090168
C14	C18	1.387296
C14	C17	1.397462
C15	H32	1.090735
C15	H33	1.090291
C15	H34	1.087289
C16	H37	1.090289
C16	H36	1.087566
C16	H35	1.090720
C17	C19	1.383872
C17	H47	1.084145
C18	C20	1.398506
C18	H38	1.082853
C19	C23	1.500029
C19	C21	1.398165
C20	C21	1.385947
C20	C24	1.500565
C21	H39	1.084429
C23	H42	1.091122
C23	H41	1.091050
C23	H40	1.089047
C24	H43	1.091148
C24	H48	1.091116
C24	H44	1.089129

Solvation input


CPCM Dielectric	-0.03644802Eh
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	-1111.28612630	Eh
Nuclear Repulsion	2030.57068507	Eh
Electronic Energy	-3141.85681137	Eh
One Electron Energy	-5548.14970225	Eh
Two Electron Energy	2406.29289089	Eh
Potential Energy	-2217.73700451	Eh
Kinetic Energy	1106.45087821	Eh
Virial Ratio	2.00437005
Dispersion correction	-0.020072281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.59288	10.69761	-0.89527
y	21.76745	-20.75926	1.00819
z	7.16472	-6.99308	0.17164
μ [Debye]			3.45481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2861263	Eh
Final Single Point Energy	-1111.30619858
CPCM Dielectric	-0.03644802	Eh
Nuclear Repulsion	2030.57068507	Eh
Dispersion correction	-0.020072281	Eh

Report data

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