triaziflam_CONF261_octanol

Title:	triaziflam_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371305
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_CONF261_octanol
F	3.803393	-2.599146	0.743584
O	-1.167454	0.872909	0.538661
N	-1.892226	-1.760010	-0.061465
N	0.310933	-1.959066	0.585441
N	1.894877	-2.683171	-0.996886
N	-0.389338	-2.490488	-1.608765
N	1.182107	-3.210630	-3.100783
C	-2.332511	-1.104125	1.150911
C	-2.432997	0.402894	0.951308
C	2.607899	-2.092314	1.254562
C	-3.677017	-1.660517	1.591420
C	1.533840	-2.273953	0.198773
C	-0.624112	-2.070972	-0.365104
C	-1.026294	2.152104	0.134946
C	2.811044	-0.611441	1.526275
C	2.279650	-2.869873	2.515553
C	-2.015726	3.119189	0.238144
C	0.217062	2.476501	-0.415466
C	-1.766086	4.420107	-0.209997
C	0.474984	3.761885	-0.857632
C	-0.528706	4.729807	-0.751997
C	0.878408	-2.783879	-1.873709
C	-2.842321	5.459277	-0.095248
C	1.811338	4.120770	-1.436759
H	-1.591882	-1.307447	1.924306
H	-3.196210	0.628955	0.196162
H	-2.739885	0.876910	1.890633
H	-2.551567	-1.813698	-0.824508
H	-3.608725	-2.731879	1.777899
H	-4.447034	-1.496884	0.834301
H	-4.009091	-1.181821	2.513019
H	3.114641	-0.082397	0.621334
H	3.582243	-0.464255	2.283983
H	1.889817	-0.158378	1.888756
H	3.078716	-2.751979	3.248822
H	2.158259	-3.933996	2.308202
H	1.357162	-2.506465	2.963110
H	0.976656	1.706323	-0.493289
H	-0.334689	5.738677	-1.099562
H	-3.144242	5.606130	0.943506
H	-2.513023	6.422516	-0.483354
H	-3.737820	5.167767	-0.647259
H	1.707643	4.601564	-2.410700
H	2.444621	3.243297	-1.563355
H	2.137610	-3.402062	-3.347725
H	0.474307	-3.270117	-3.812074
H	-2.984183	2.889267	0.665422
H	2.344670	4.822272	-0.791865

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	1.395415
O2	C14	1.348796
O2	C9	1.411662
N3	C13	1.340525
N3	H28	1.009875
N3	C8	1.447029
N4	C12	1.320669
N4	C13	1.338046
N5	C12	1.314309
N5	C22	1.346169
N6	C13	1.333344
N6	C22	1.327951
N7	H45	1.005292
N7	C22	1.334189
N7	H46	1.005214
C8	C9	1.523498
C8	H25	1.089959
C8	C11	1.520301
C9	H26	1.097198
C9	H27	1.095994
C10	C15	1.519237
C10	C12	1.516999
C10	C16	1.517381
C11	H29	1.089612
C11	H31	1.090306
C11	H30	1.092214
C14	C18	1.397899
C14	C17	1.387400
C15	H32	1.091319
C15	H33	1.091115
C15	H34	1.088723
C16	H35	1.090912
C16	H37	1.087822
C16	H36	1.090912
C17	H47	1.083208
C17	C19	1.398406
C18	H38	1.084534
C18	C20	1.383563
C19	C23	1.500441
C19	C21	1.385925
C20	C24	1.500010
C20	C21	1.398365
C21	H39	1.084556
C23	H40	1.091665
C23	H41	1.089446
C23	H42	1.091610
C24	H48	1.091987
C24	H44	1.089510
C24	H43	1.091090

Solvation input


CPCM Dielectric	-0.03570294Eh
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	-1111.29763926	Eh
Nuclear Repulsion	2119.07486496	Eh
Electronic Energy	-3230.37250422	Eh
One Electron Energy	-5725.81176944	Eh
Two Electron Energy	2495.43926522	Eh
Potential Energy	-2217.74312465	Eh
Kinetic Energy	1106.44548539	Eh
Virial Ratio	2.00438535
Dispersion correction	-0.021700212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.77921	10.54815	-2.23106
y	18.31555	-17.67152	0.64403
z	7.24687	-7.38383	-0.13697
μ [Debye]			5.91271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29763926	Eh
Final Single Point Energy	-1111.31933947
CPCM Dielectric	-0.03570294	Eh
Nuclear Repulsion	2119.07486496	Eh
Dispersion correction	-0.021700212	Eh

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