triaziflam_CONF244_water

Title:	triaziflam_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371232
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_CONF244_water
F	3.824786	-2.588761	1.698658
O	-2.090600	1.051173	-0.322777
N	-1.520394	-1.751703	-0.420873
N	0.438578	-2.058736	0.746349
N	2.353637	-2.774530	-0.420627
N	0.307229	-2.458313	-1.583060
N	2.182798	-3.180987	-2.662067
C	-2.207988	-1.105395	0.681551
C	-1.762956	0.339003	0.856498
C	2.474892	-2.366453	1.977075
C	-3.708945	-1.234771	0.478885
C	1.713921	-2.401583	0.665624
C	-0.223664	-2.091896	-0.416381
C	-1.650369	2.322278	-0.463122
C	2.365803	-1.006094	2.640508
C	2.001897	-3.490292	2.882529
C	-0.946415	3.013420	0.512467
C	-1.946390	2.937476	-1.683052
C	-0.527641	4.325161	0.270101
C	-1.538171	4.236894	-1.930624
C	-0.824764	4.924149	-0.943725
C	1.591361	-2.793070	-1.531491
C	0.235469	5.060814	1.331525
C	-1.847369	4.904862	-3.237763
H	-1.937815	-1.617083	1.606322
H	-2.265717	0.772858	1.728140
H	-0.684941	0.373027	1.041549
H	-1.956053	-1.693480	-1.329146
H	-4.035668	-0.789722	-0.461984
H	-4.242393	-0.736631	1.287798
H	-4.010483	-2.281776	0.476568
H	2.712131	-0.211872	1.977757
H	2.967017	-0.984836	3.550026
H	1.335292	-0.791668	2.914309
H	2.109618	-4.461456	2.397327
H	0.954194	-3.357636	3.144754
H	2.580933	-3.499456	3.806689
H	-2.497974	2.384689	-2.434981
H	-0.499904	5.941542	-1.131705
H	-0.353684	5.161895	2.244443
H	1.150190	4.530614	1.601168
H	0.514335	6.061116	1.003150
H	-2.427294	4.257694	-3.894249
H	-0.933420	5.181676	-3.765687
H	3.165685	-3.390747	-2.671863
H	1.677168	-3.169349	-3.530864
H	-0.711090	2.559719	1.466857
H	-2.416482	5.823417	-3.087043

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	1.396120
O2	C14	1.352482
O2	C9	1.416060
N3	C8	1.451151
N3	H28	1.009033
N3	C13	1.340619
N4	C12	1.323087
N4	C13	1.338509
N5	C12	1.314636
N5	C22	1.347378
N6	C22	1.328050
N6	C13	1.333135
N7	H46	1.005289
N7	H45	1.005068
N7	C22	1.333596
C8	H25	1.090880
C8	C9	1.521495
C8	C11	1.520093
C9	H27	1.094312
C9	H26	1.095791
C10	C12	1.516646
C10	C15	1.517439
C10	C16	1.518745
C11	H29	1.090895
C11	H31	1.089564
C11	H30	1.089518
C14	C17	1.387445
C14	C18	1.397972
C15	H32	1.090858
C15	H33	1.090474
C15	H34	1.087611
C16	H35	1.090956
C16	H36	1.088137
C16	H37	1.090614
C17	C19	1.398134
C17	H47	1.082628
C18	C20	1.384349
C18	H38	1.084074
C19	C21	1.385800
C19	C23	1.500048
C20	C21	1.398298
C20	C24	1.500132
C21	H39	1.084416
C23	H42	1.089128
C23	H41	1.091116
C23	H40	1.091209
C24	H48	1.091031
C24	H44	1.091161
C24	H43	1.089088

Solvation input


CPCM Dielectric	-0.03703037Eh
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	-1111.28615124	Eh
Nuclear Repulsion	2083.70302681	Eh
Electronic Energy	-3194.98917805	Eh
One Electron Energy	-5654.61944927	Eh
Two Electron Energy	2459.63027122	Eh
Potential Energy	-2217.73180395	Eh
Kinetic Energy	1106.44565271	Eh
Virial Ratio	2.00437482
Dispersion correction	-0.020889060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.77565	11.61830	-1.15736
y	17.43787	-17.04284	0.39504
z	5.88321	-5.85268	0.03053
μ [Debye]			3.10938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28615124	Eh
Final Single Point Energy	-1111.3070403
CPCM Dielectric	-0.03703037	Eh
Nuclear Repulsion	2083.70302681	Eh
Dispersion correction	-0.020889060	Eh

Report data

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