triaziflam_CONF163_octanol

Title:	triaziflam_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371347
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_CONF163_octanol
F	2.545206	-1.944227	2.518607
O	-1.960115	1.252711	0.062649
N	-1.380654	-1.533478	-0.045360
N	0.731269	-2.067984	0.687757
N	2.191347	-3.165763	-0.795800
N	0.017389	-2.566809	-1.516418
N	1.482382	-3.612016	-2.922319
C	-1.751102	-0.837039	1.170434
C	-1.299481	0.616304	1.138932
C	2.940111	-2.743845	1.445682
C	-3.248245	-0.979464	1.397606
C	1.875722	-2.636853	0.370991
C	-0.179696	-2.066173	-0.297849
C	-1.694963	2.546941	-0.209147
C	3.017274	-4.179347	1.939183
C	4.283607	-2.231989	0.961548
C	-2.410761	3.098416	-1.275505
C	-0.782923	3.322367	0.492183
C	-2.216573	4.417954	-1.644062
C	-0.578245	4.656190	0.125633
C	-1.292923	5.191177	-0.934353
C	1.218301	-3.097725	-1.718320
C	-2.978380	5.016466	-2.789525
C	0.407867	5.488923	0.890859
H	-1.222984	-1.300995	2.004397
H	-1.547416	1.098216	2.091737
H	-0.212355	0.663153	1.014414
H	-2.023227	-1.498866	-0.821643
H	-3.520082	-2.026653	1.528574
H	-3.830411	-0.584393	0.563941
H	-3.548989	-0.442406	2.296697
H	2.050447	-4.526973	2.306316
H	3.742995	-4.265221	2.749337
H	3.331242	-4.843722	1.135489
H	4.655393	-2.841088	0.140937
H	5.013784	-2.274429	1.770732
H	4.217532	-1.200284	0.613469
H	-0.220077	2.917003	1.324039
H	-1.134463	6.225906	-1.218504
H	-2.307177	5.318625	-3.595707
H	-3.700076	4.314614	-3.206183
H	-3.523495	5.909791	-2.479782
H	1.392830	5.019491	0.914641
H	0.094795	5.621912	1.928341
H	2.406091	-3.948031	-3.133505
H	0.817799	-3.513896	-3.670400
H	-3.121566	2.478048	-1.809972
H	0.522865	6.479371	0.451738

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	1.395173
O2	C14	1.348781
O2	C9	1.414156
N3	C8	1.449281
N3	H28	1.008322
N3	C13	1.337840
N4	C12	1.316710
N4	C13	1.342118
N5	C12	1.319381
N5	C22	1.342569
N6	C13	1.332062
N6	C22	1.328467
N7	H45	1.005358
N7	C22	1.335608
N7	H46	1.005447
C8	C11	1.520963
C8	H25	1.090714
C8	C9	1.522222
C9	H27	1.095236
C9	H26	1.096152
C10	C12	1.516355
C10	C15	1.519922
C10	C16	1.517025
C11	H31	1.089607
C11	H29	1.089795
C11	H30	1.090869
C14	C17	1.397716
C14	C18	1.387432
C15	H33	1.091052
C15	H34	1.088988
C15	H32	1.091048
C16	H36	1.090751
C16	H37	1.090844
C16	H35	1.087487
C17	C19	1.383735
C17	H47	1.084322
C18	C20	1.398333
C18	H38	1.083097
C19	C23	1.500217
C19	C21	1.398102
C20	C21	1.385838
C20	C24	1.500477
C21	H39	1.084673
C23	H40	1.091670
C23	H42	1.091385
C23	H41	1.089516
C24	H44	1.091819
C24	H43	1.091368
C24	H48	1.089513

Solvation input


CPCM Dielectric	-0.03102929Eh
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	-1111.29877601	Eh
Nuclear Repulsion	2056.73515750	Eh
Electronic Energy	-3168.03393351	Eh
One Electron Energy	-5600.95997648	Eh
Two Electron Energy	2432.92604297	Eh
Potential Energy	-2217.74660554	Eh
Kinetic Energy	1106.44782953	Eh
Virial Ratio	2.00438425
Dispersion correction	-0.020081318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03668	4.05303	0.01634
y	13.62026	-13.92904	-0.30878
z	0.34674	-1.22469	-0.87795
μ [Debye]			2.36593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29877601	Eh
Final Single Point Energy	-1111.31885733
CPCM Dielectric	-0.03102929	Eh
Nuclear Repulsion	2056.7351575	Eh
Dispersion correction	-0.020081318	Eh

Report data

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