ipflufenoquin_CONF62_octanol

Title:	ipflufenoquin_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380531
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF62_octanol
C	4.609982	-0.900086	-0.575276
C	3.774971	-2.005991	-0.770172
C	2.438714	-1.903995	-0.490673
C	1.901315	-0.694016	-0.005084
C	4.115657	0.284257	-0.109058
C	2.746626	0.419065	0.193204
C	0.107375	0.682438	0.765786
N	2.301546	1.604120	0.661008
C	0.531153	-0.525712	0.297748
F	5.913892	-1.007205	-0.850936
H	4.200409	-2.929265	-1.141438
H	1.787050	-2.754817	-0.640737
F	4.921674	1.329641	0.065499
C	1.038883	1.750547	0.944460
O	-1.172133	0.990563	1.080647
H	-0.146242	-1.358327	0.153964
C	0.570407	3.068536	1.466981
H	-0.158808	3.528628	0.796840
H	1.415089	3.746343	1.569913
H	0.089427	2.966590	2.441300
C	-2.948693	-0.138036	-0.093927
C	-3.865569	-1.192194	0.003467
F	-4.664739	-1.479797	-1.033051
C	-3.998046	-2.010971	1.106010
H	-4.739015	-2.799726	1.098238
C	-3.177523	-1.803273	2.200516
H	-3.269795	-2.429998	3.076894
C	-2.233136	-0.797351	2.156674
H	-1.571429	-0.620788	2.994869
C	-2.127427	0.006385	1.028581
C	-2.912000	0.719352	-1.367116
C	-2.148557	2.042524	-1.276707
C	-2.305239	-0.104852	-2.506956
H	-2.479134	2.663998	-0.445018
H	-2.353525	2.595702	-2.198232
H	-1.068188	1.922340	-1.233425
H	-1.267914	-0.361228	-2.286631
H	-2.306650	0.476843	-3.432716
H	-2.848514	-1.030285	-2.694292
O	-4.273622	1.036094	-1.622199
H	-4.313605	1.499297	-2.468060

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	F10	1.337028
C1	C2	1.399376
C1	C5	1.365425
C2	C3	1.368980
C2	H11	1.082253
C3	C4	1.410193
C3	H12	1.082166
C4	C6	1.411672
C4	C9	1.413286
C5	C6	1.408468
C5	F13	1.331526
C6	N8	1.349553
C7	O15	1.353225
C7	C14	1.428457
C7	C9	1.363185
N8	C14	1.302345
C9	H16	1.082952
C14	C17	1.493182
O15	C30	1.372554
C17	H18	1.092029
C17	H20	1.091344
C17	H19	1.087890
C21	C31	1.535406
C21	C30	1.398342
C21	C22	1.400499
C22	C24	1.379691
C22	F23	1.340059
C24	C26	1.383597
C24	H25	1.082234
C26	C28	1.380459
C26	H27	1.081359
C28	H29	1.082405
C28	C30	1.389158
C31	O40	1.421059
C31	C32	1.530295
C31	C33	1.531896
C32	H34	1.089595
C32	H35	1.094178
C32	H36	1.087895
C33	H38	1.093345
C33	H37	1.091016
C33	H39	1.089343
O40	H41	0.965213

Solvation input


CPCM Dielectric	-0.02895718Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1238.51697980	Eh
Nuclear Repulsion	2212.82341999	Eh
Electronic Energy	-3451.34039980	Eh
One Electron Energy	-6092.55245480	Eh
Two Electron Energy	2641.21205500	Eh
Potential Energy	-2472.05501413	Eh
Kinetic Energy	1233.53803433	Eh
Virial Ratio	2.00403631
Dispersion correction	-0.021939312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.51764	22.26092	-1.25672
y	5.88239	-7.08609	-1.20370
z	-2.35859	2.20781	-0.15078
μ [Debye]			4.43977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.5169798	Eh
Final Single Point Energy	-1238.53891912
CPCM Dielectric	-0.02895718	Eh
Nuclear Repulsion	2212.82341999	Eh
Dispersion correction	-0.021939312	Eh

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