triaziflam_CONF238_octanol

Title:	triaziflam_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371317
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_CONF238_octanol
F	4.043140	-2.844164	0.880943
O	-2.037761	1.164928	0.120515
N	-1.560392	-1.643381	-0.064692
N	0.581328	-2.063383	0.655099
N	2.135661	-2.964030	-0.864348
N	-0.088964	-2.528454	-1.565384
N	1.455649	-3.405508	-2.999778
C	-1.954395	-0.971885	1.158675
C	-1.449772	0.463312	1.198096
C	2.803401	-2.522400	1.435133
C	-3.463071	-1.067365	1.322096
C	1.777667	-2.514447	0.316795
C	-0.324725	-2.087213	-0.330087
C	-1.648938	2.431301	-0.134205
C	2.929902	-1.154685	2.080136
C	2.452257	-3.603227	2.442838
C	-2.263068	3.044428	-1.230221
C	-0.706084	3.125354	0.611057
C	-1.934573	4.340549	-1.586068
C	-0.364702	4.434358	0.257011
C	-0.978682	5.029340	-0.833208
C	1.150571	-2.951826	-1.782932
C	-2.585402	5.002838	-2.763866
C	0.660596	5.173889	1.065037
H	-1.481394	-1.482700	1.999272
H	-1.718833	0.920924	2.157467
H	-0.357872	0.472015	1.119354
H	-2.193232	-1.599334	-0.849358
H	-3.777412	-2.108291	1.399525
H	-3.998294	-0.616413	0.485196
H	-3.776681	-0.556183	2.232397
H	3.181502	-0.387025	1.346801
H	3.711004	-1.171141	2.841539
H	1.997915	-0.868000	2.562519
H	2.412322	-4.586564	1.971681
H	1.480670	-3.405468	2.892823
H	3.194649	-3.634871	3.241752
H	-0.221699	2.674675	1.468355
H	-0.714239	6.044752	-1.107740
H	-3.333443	4.359851	-3.226235
H	-3.078406	5.932444	-2.474237
H	-1.850264	5.259133	-3.529123
H	1.612984	4.640861	1.082957
H	0.342470	5.289683	2.102899
H	2.397084	-3.685885	-3.213562
H	0.776114	-3.375525	-3.740104
H	-2.999461	2.489653	-1.800680
H	0.845819	6.169525	0.663417

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	1.395568
O2	C14	1.348987
O2	C9	1.413923
N3	C13	1.339513
N3	C8	1.450094
N3	H28	1.009023
N4	C13	1.338690
N4	C12	1.322549
N5	C22	1.346977
N5	C12	1.313538
N6	C13	1.332755
N6	C22	1.327787
N7	C22	1.334022
N7	H45	1.005293
N7	H46	1.005360
C8	C9	1.521837
C8	C11	1.520502
C8	H25	1.091451
C9	H26	1.096447
C9	H27	1.094770
C10	C15	1.517457
C10	C12	1.517522
C10	C16	1.518867
C11	H31	1.090095
C11	H29	1.090107
C11	H30	1.090973
C14	C17	1.397974
C14	C18	1.387840
C15	H32	1.091048
C15	H34	1.087879
C15	H33	1.090929
C16	H37	1.091059
C16	H36	1.088842
C16	H35	1.091117
C17	C19	1.383642
C17	H47	1.084193
C18	C20	1.398350
C18	H38	1.082913
C19	C21	1.398198
C19	C23	1.499804
C20	C21	1.385479
C20	C24	1.500349
C21	H39	1.084601
C23	H42	1.091665
C23	H41	1.091378
C23	H40	1.089396
C24	H48	1.089448
C24	H43	1.091551
C24	H44	1.091682

Solvation input


CPCM Dielectric	-0.03231175Eh
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	-1111.29857247	Eh
Nuclear Repulsion	2075.76788913	Eh
Electronic Energy	-3187.06646160	Eh
One Electron Energy	-5638.60355095	Eh
Two Electron Energy	2451.53708935	Eh
Potential Energy	-2217.74067125	Eh
Kinetic Energy	1106.44209877	Eh
Virial Ratio	2.00438927
Dispersion correction	-0.020760116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.91513	9.79934	-1.11579
y	18.37354	-17.96958	0.40395
z	8.23362	-8.00287	0.23075
μ [Debye]			3.07275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29857247	Eh
Final Single Point Energy	-1111.31933259
CPCM Dielectric	-0.03231175	Eh
Nuclear Repulsion	2075.76788913	Eh
Dispersion correction	-0.020760116	Eh

Report data

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