triaziflam_CONF344_octanol

Title:	triaziflam_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371287
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_CONF344_octanol
F	2.703926	-0.542454	1.147820
O	-2.061994	1.363714	0.131384
N	-1.389128	-2.057248	-0.935829
N	0.584298	-1.988440	0.237366
N	2.231121	-3.601822	-0.222499
N	0.187390	-3.628551	-1.422706
N	1.813979	-5.180728	-1.821270
C	-2.008794	-0.986096	-0.181487
C	-1.469220	0.356511	-0.664680
C	2.647426	-1.908269	1.478419
C	-3.517865	-1.095075	-0.326225
C	1.765994	-2.551703	0.417712
C	-0.174090	-2.568266	-0.700245
C	-1.650034	2.641544	-0.001552
C	1.988703	-2.021206	2.839881
C	4.064444	-2.435864	1.487825
C	-0.691654	3.062212	-0.911957
C	-2.256955	3.565741	0.853611
C	-0.325362	4.410463	-0.963969
C	-1.904295	4.902961	0.806853
C	-0.931633	5.316666	-0.108561
C	1.391627	-4.111648	-1.145099
C	0.725270	4.849748	-1.940740
C	-2.545660	5.899242	1.727045
H	-1.740239	-1.103395	0.871512
H	-0.380071	0.372401	-0.558050
H	-1.712911	0.499565	-1.724681
H	-1.934047	-2.510964	-1.653100
H	-3.868756	-2.066804	0.022981
H	-3.826655	-0.974840	-1.367151
H	-4.025161	-0.333665	0.263283
H	2.597764	-1.528772	3.599455
H	1.880600	-3.067449	3.127149
H	0.998228	-1.566668	2.839849
H	4.657205	-1.884512	2.218899
H	4.543347	-2.340259	0.513648
H	4.086267	-3.487120	1.769301
H	-3.007393	3.221241	1.556168
H	-0.648116	6.362795	-0.148747
H	0.861142	5.930621	-1.925781
H	1.690536	4.392239	-1.714597
H	0.468514	4.559733	-2.960970
H	-1.810012	6.353461	2.393633
H	-3.314174	5.439268	2.347325
H	2.723238	-5.569024	-1.640295
H	1.233433	-5.602100	-2.525625
H	-0.213065	2.365144	-1.588567
H	-3.011362	6.712724	1.168050

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	1.406392
O2	C14	1.349160
O2	C9	1.414057
N3	H28	1.008599
N3	C8	1.449270
N3	C13	1.339013
N4	C13	1.338083
N4	C12	1.321437
N5	C12	1.314900
N5	C22	1.347540
N6	C13	1.332975
N6	C22	1.326889
N7	C22	1.333612
N7	H45	1.005126
N7	H46	1.005338
C8	C11	1.519908
C8	H25	1.093018
C8	C9	1.525519
C9	H26	1.094472
C9	H27	1.097020
C10	C15	1.516657
C10	C16	1.512080
C10	C12	1.521851
C11	H31	1.088400
C11	H29	1.090563
C11	H30	1.092399
C14	C18	1.397783
C14	C17	1.387188
C15	H32	1.091054
C15	H34	1.089792
C15	H33	1.090336
C16	H36	1.089729
C16	H37	1.088505
C16	H35	1.090790
C17	H47	1.082937
C17	C19	1.398090
C18	H38	1.084170
C18	C20	1.383731
C19	C21	1.385818
C19	C23	1.500293
C20	C21	1.398287
C20	C24	1.500226
C21	H39	1.084612
C23	H40	1.089482
C23	H41	1.091876
C23	H42	1.091284
C24	H43	1.091711
C24	H48	1.091378
C24	H44	1.089466

Solvation input


CPCM Dielectric	-0.03170746Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29716255	Eh
Nuclear Repulsion	2057.07283213	Eh
Electronic Energy	-3168.36999468	Eh
One Electron Energy	-5601.76037246	Eh
Two Electron Energy	2433.39037778	Eh
Potential Energy	-2217.73683340	Eh
Kinetic Energy	1106.43967086	Eh
Virial Ratio	2.00439020
Dispersion correction	-0.020011453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.28643	5.99088	-0.29555
y	13.50869	-15.10892	-1.60023
z	3.33351	-4.15392	-0.82041
μ [Debye]			4.63218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29716255	Eh
Final Single Point Energy	-1111.317174
CPCM Dielectric	-0.03170746	Eh
Nuclear Repulsion	2057.07283213	Eh
Dispersion correction	-0.020011453	Eh

Report data

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