triaziflam_CONF123_water

Title:	triaziflam_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371267
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_CONF123_water
F	3.976671	-2.041625	1.154226
O	-2.811532	1.509056	-1.108663
N	-1.560747	-1.916915	-0.605127
N	0.547537	-1.672206	0.294847
N	2.125793	-3.385577	-0.047493
N	-0.055424	-3.582484	-0.965801
N	1.511218	-5.213739	-1.268498
C	-2.057413	-0.628891	-0.170106
C	-2.313481	0.220332	-1.417894
C	2.721532	-1.442595	1.288191
C	-3.311266	-0.792287	0.674409
C	1.739415	-2.226967	0.439226
C	-0.323123	-2.395079	-0.420559
C	-1.964607	2.481185	-0.683084
C	2.847375	-0.006385	0.817907
C	2.323094	-1.536112	2.750842
C	-0.578993	2.370126	-0.664727
C	-2.574328	3.666799	-0.272517
C	0.200309	3.451666	-0.250496
C	-1.808851	4.745373	0.144444
C	-0.418693	4.628673	0.148102
C	1.176333	-4.030974	-0.752599
C	1.695964	3.331377	-0.220066
C	-2.461317	6.020809	0.589015
H	-1.277247	-0.166056	0.431898
H	-1.412228	0.275112	-2.035400
H	-3.090352	-0.252392	-2.022892
H	-2.186700	-2.494560	-1.147174
H	-3.682930	0.171240	1.020931
H	-3.105146	-1.399532	1.555410
H	-4.108724	-1.275857	0.106237
H	3.607755	0.512756	1.402100
H	1.907076	0.523703	0.947509
H	3.124100	0.046900	-0.235796
H	3.056143	-1.023931	3.375254
H	2.256365	-2.574852	3.076940
H	1.355554	-1.066416	2.917035
H	-3.655623	3.741059	-0.290246
H	0.187099	5.470336	0.465918
H	2.050638	2.543993	-0.884184
H	2.175950	4.264293	-0.515572
H	2.050725	3.094426	0.785115
H	-3.543753	5.980590	0.475817
H	-2.096219	6.873883	0.015565
H	2.439989	-5.576617	-1.143185
H	0.854347	-5.736770	-1.820983
H	-0.078727	1.462255	-0.975715
H	-2.244889	6.228317	1.638279

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	1.397196
O2	C14	1.357731
O2	C9	1.415799
N3	C8	1.447386
N3	C13	1.339559
N3	H28	1.009607
N4	C12	1.322565
N4	C13	1.338805
N5	C22	1.347288
N5	C12	1.314747
N6	C22	1.328090
N6	C13	1.333747
N7	H45	1.004987
N7	C22	1.333129
N7	H46	1.005127
C8	C11	1.520543
C8	H25	1.088708
C8	C9	1.530923
C9	H27	1.092254
C9	H26	1.093879
C10	C16	1.518831
C10	C12	1.516751
C10	C15	1.516477
C11	H30	1.089676
C11	H29	1.089310
C11	H31	1.092062
C14	C18	1.394993
C14	C17	1.390179
C15	H32	1.090397
C15	H33	1.087176
C15	H34	1.090736
C16	H37	1.088287
C16	H36	1.090767
C16	H35	1.090679
C17	H47	1.082224
C17	C19	1.395933
C18	H38	1.083987
C18	C20	1.386771
C19	C23	1.500793
C19	C21	1.388304
C20	C21	1.395053
C20	C24	1.500031
C21	H39	1.084614
C23	H40	1.089413
C23	H41	1.089974
C23	H42	1.091966
C24	H44	1.090815
C24	H48	1.091263
C24	H43	1.089082

Solvation input


CPCM Dielectric	-0.03785796Eh
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	-1111.28380609	Eh
Nuclear Repulsion	2106.97168240	Eh
Electronic Energy	-3218.25548849	Eh
One Electron Energy	-5700.72874701	Eh
Two Electron Energy	2482.47325852	Eh
Potential Energy	-2217.72138439	Eh
Kinetic Energy	1106.43757830	Eh
Virial Ratio	2.00438003
Dispersion correction	-0.022952269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77631	7.77570	-1.00062
y	20.31938	-20.69337	-0.37399
z	5.65914	-6.03049	-0.37135
μ [Debye]			2.87460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28380609	Eh
Final Single Point Energy	-1111.30675836
CPCM Dielectric	-0.03785796	Eh
Nuclear Repulsion	2106.9716824	Eh
Dispersion correction	-0.022952269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License