triaziflam_CONF225_octanol

Title:	triaziflam_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371320
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_CONF225_octanol
F	3.781379	-1.916156	1.444320
O	-1.924898	1.341930	0.051515
N	-1.177682	-1.392796	-0.078435
N	0.828404	-2.204407	0.708247
N	2.253514	-3.322601	-0.786276
N	0.186759	-2.458936	-1.555465
N	1.613612	-3.543102	-2.969892
C	-1.538336	-0.721624	1.154014
C	-1.177096	0.755874	1.099022
C	2.951226	-3.056861	1.523465
C	-3.010102	-0.954010	1.461859
C	1.932008	-2.860019	0.403959
C	-0.024238	-2.029518	-0.312497
C	-1.787051	2.655522	-0.219714
C	2.319031	-3.064238	2.897874
C	3.824019	-4.273529	1.308478
C	-2.597848	3.146358	-1.247182
C	-0.914744	3.504905	0.445349
C	-2.538083	4.479331	-1.613043
C	-0.846658	4.853927	0.082287
C	-1.655083	5.328200	-0.938617
C	1.338414	-3.091009	-1.745041
C	-3.401851	5.012699	-2.717545
C	0.095874	5.767789	0.808766
H	-0.939692	-1.154365	1.955008
H	-1.409964	1.229731	2.059692
H	-0.101652	0.867886	0.922097
H	-1.769504	-1.243990	-0.882367
H	-3.210947	-2.017245	1.593583
H	-3.661202	-0.586983	0.667857
H	-3.290661	-0.444835	2.383900
H	1.756549	-2.153543	3.094566
H	3.090493	-3.167523	3.662305
H	1.636737	-3.908116	3.002065
H	3.224342	-5.183392	1.336818
H	4.568678	-4.343944	2.102603
H	4.339557	-4.243372	0.350646
H	-0.279606	3.144843	1.245418
H	-1.602445	6.374359	-1.220044
H	-4.022761	5.841179	-2.372188
H	-2.797712	5.392970	-3.543546
H	-4.064148	4.246140	-3.118496
H	1.119512	5.390341	0.779614
H	-0.176670	5.863914	1.861657
H	2.502269	-3.971451	-3.162647
H	0.992468	-3.346387	-3.735718
H	-3.275411	2.468371	-1.754041
H	0.098662	6.767770	0.376228

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	1.413020
O2	C14	1.348366
O2	C9	1.414192
N3	C8	1.448956
N3	H28	1.009308
N3	C13	1.338145
N4	C12	1.319227
N4	C13	1.341455
N5	C22	1.345464
N5	C12	1.316817
N6	C13	1.331874
N6	C22	1.327315
N7	H45	1.005161
N7	C22	1.334310
N7	H46	1.005488
C8	C11	1.521469
C8	H25	1.089601
C8	C9	1.522011
C9	H26	1.096200
C9	H27	1.095641
C10	C15	1.512853
C10	C12	1.526711
C10	C16	1.512702
C11	H31	1.090015
C11	H29	1.090027
C11	H30	1.090449
C14	C17	1.397856
C14	C18	1.387328
C15	H32	1.088319
C15	H33	1.090952
C15	H34	1.090188
C16	H37	1.088178
C16	H35	1.090076
C16	H36	1.090922
C17	C19	1.383562
C17	H47	1.084280
C18	C20	1.398682
C18	H38	1.083123
C19	C23	1.500167
C19	C21	1.398255
C20	C21	1.385904
C20	C24	1.500427
C21	H39	1.084629
C23	H41	1.091727
C23	H40	1.091412
C23	H42	1.089501
C24	H44	1.091833
C24	H43	1.091399
C24	H48	1.089522

Solvation input


CPCM Dielectric	-0.03033066Eh
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	-1111.29615578	Eh
Nuclear Repulsion	2040.07626364	Eh
Electronic Energy	-3151.37241942	Eh
One Electron Energy	-5567.37336815	Eh
Two Electron Energy	2416.00094873	Eh
Potential Energy	-2217.74048253	Eh
Kinetic Energy	1106.44432675	Eh
Virial Ratio	2.00438506
Dispersion correction	-0.020053876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41022	9.56133	-0.84889
y	12.71155	-13.06324	-0.35169
z	5.83166	-6.05040	-0.21874
μ [Debye]			2.40082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29615578	Eh
Final Single Point Energy	-1111.31620966
CPCM Dielectric	-0.03033066	Eh
Nuclear Repulsion	2040.07626364	Eh
Dispersion correction	-0.020053876	Eh

Report data

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