triaziflam_CONF195_octanol

Title:	triaziflam_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371334
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_CONF195_octanol
F	2.237813	-1.677735	2.562024
O	-2.759652	1.190328	-0.689889
N	-1.409567	-1.270027	-0.365681
N	0.636565	-1.766752	0.547007
N	2.204542	-2.927902	-0.769064
N	0.086543	-2.382482	-1.675900
N	1.655164	-3.486244	-2.915505
C	-1.863326	-0.546812	0.806923
C	-3.034133	0.343398	0.407970
C	2.802242	-2.362512	1.485296
C	-2.299502	-1.470990	1.936201
C	1.802951	-2.341824	0.343369
C	-0.198814	-1.818816	-0.503382
C	-2.036417	2.321768	-0.525940
C	3.057856	-3.790694	1.934341
C	4.081221	-1.643334	1.096858
C	-1.781071	3.038153	-1.698426
C	-1.577921	2.800394	0.692551
C	-1.078373	4.229994	-1.657209
C	-0.870237	4.005032	0.745517
C	-0.626106	4.707264	-0.423892
C	1.300415	-2.916582	-1.761526
C	-0.804000	5.004752	-2.911713
C	-0.389002	4.518100	2.070574
H	-1.036849	0.070480	1.166647
H	-3.870865	-0.279610	0.082072
H	-3.379771	0.907532	1.279136
H	-2.022831	-1.341033	-1.163848
H	-1.475787	-2.109147	2.251806
H	-3.129076	-2.110022	1.628063
H	-2.620216	-0.893205	2.804707
H	2.133628	-4.280801	2.245535
H	3.753306	-3.804357	2.775149
H	3.494410	-4.375841	1.126750
H	4.564819	-2.146524	0.261728
H	4.779387	-1.633983	1.935122
H	3.884880	-0.611393	0.801602
H	-1.759088	2.265905	1.616572
H	-0.074623	5.640264	-0.382171
H	-1.243987	6.002647	-2.865334
H	0.267832	5.138048	-3.068785
H	-1.208491	4.505216	-3.791397
H	-1.221774	4.698238	2.752989
H	0.158720	5.453713	1.962730
H	2.571671	-3.884424	-3.022754
H	1.025120	-3.488178	-3.698748
H	-2.144878	2.649742	-2.643010
H	0.272750	3.800505	2.558985

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	1.395293
O2	C9	1.413480
O2	C14	1.352814
N3	H28	1.009062
N3	C8	1.450496
N3	C13	1.336433
N4	C12	1.316295
N4	C13	1.343088
N5	C12	1.319951
N5	C22	1.342592
N6	C22	1.328939
N6	C13	1.331896
N7	C22	1.334927
N7	H45	1.005005
N7	H46	1.005201
C8	H25	1.092481
C8	C9	1.523951
C8	C11	1.523031
C9	H26	1.092918
C9	H27	1.093912
C10	C12	1.517566
C10	C15	1.518777
C10	C16	1.517857
C11	H31	1.091327
C11	H29	1.088741
C11	H30	1.091560
C14	C18	1.387091
C14	C17	1.397545
C15	H33	1.091236
C15	H34	1.088660
C15	H32	1.091441
C16	H37	1.091159
C16	H36	1.090967
C16	H35	1.088352
C17	C19	1.384185
C17	H47	1.084185
C18	H38	1.082735
C18	C20	1.398133
C19	C21	1.397642
C19	C23	1.499770
C20	C24	1.500201
C20	C21	1.385730
C21	H39	1.084603
C23	H40	1.091574
C23	H42	1.089492
C23	H41	1.091450
C24	H44	1.089496
C24	H48	1.091514
C24	H43	1.091627

Solvation input


CPCM Dielectric	-0.03327780Eh
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	-1111.29637481	Eh
Nuclear Repulsion	2090.64905306	Eh
Electronic Energy	-3201.94542786	Eh
One Electron Energy	-5668.89366315	Eh
Two Electron Energy	2466.94823529	Eh
Potential Energy	-2217.73091547	Eh
Kinetic Energy	1106.43454066	Eh
Virial Ratio	2.00439415
Dispersion correction	-0.020826997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63604	0.47169	-0.16435
y	11.00257	-11.47344	-0.47087
z	4.03671	-4.75169	-0.71498
μ [Debye]			2.21578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29637481	Eh
Final Single Point Energy	-1111.3172018
CPCM Dielectric	-0.0332778	Eh
Nuclear Repulsion	2090.64905306	Eh
Dispersion correction	-0.020826997	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License