ipflufenoquin_CONF31_octanol

Title:	ipflufenoquin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380545
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_CONF31_octanol
C	4.783222	-0.797368	0.648458
C	4.005550	-1.924358	0.935905
C	2.655906	-1.893312	0.707775
C	2.045701	-0.735236	0.183435
C	4.219478	0.337192	0.139588
C	2.833532	0.400751	-0.105322
C	0.166635	0.507369	-0.613994
N	2.314723	1.542617	-0.603726
C	0.660520	-0.646605	-0.083079
F	6.100791	-0.834406	0.875960
H	4.485843	-2.809071	1.333283
H	2.050619	-2.763755	0.924887
F	4.976068	1.399252	-0.133293
C	1.038356	1.614236	-0.853042
O	-1.122517	0.730576	-0.946740
H	0.028043	-1.500057	0.127869
C	0.484017	2.894708	-1.384823
H	-0.248497	3.323280	-0.697219
H	-0.021155	2.750898	-2.341404
H	1.285718	3.616722	-1.523068
C	-3.097980	-0.192819	0.034345
C	-4.064865	-1.186153	-0.106286
F	-5.150869	-1.185493	0.682586
C	-4.000795	-2.211086	-1.031552
H	-4.792127	-2.948606	-1.066306
C	-2.930225	-2.262326	-1.903827
H	-2.864612	-3.053946	-2.637756
C	-1.955085	-1.283583	-1.844407
H	-1.125736	-1.288155	-2.540439
C	-2.051628	-0.274828	-0.897953
C	-3.135225	0.951251	1.064768
C	-3.533343	2.244805	0.356424
C	-4.085402	0.738447	2.244830
H	-3.566238	3.071615	1.069111
H	-4.527364	2.142912	-0.079301
H	-2.845383	2.516837	-0.442877
H	-3.903904	-0.203812	2.765479
H	-5.134995	0.784899	1.966730
H	-3.908505	1.546265	2.956980
O	-1.831968	1.138842	1.591558
H	-1.643796	0.413874	2.198510

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	C5	1.365277
C1	F10	1.337579
C1	C2	1.399109
C2	C3	1.369141
C2	H11	1.082270
C3	H12	1.082211
C3	C4	1.410114
C4	C6	1.412276
C4	C9	1.413369
C5	C6	1.408853
C5	F13	1.332240
C6	N8	1.349603
C7	C14	1.429054
C7	O15	1.349983
C7	C9	1.362883
N8	C14	1.302459
C9	H16	1.083008
C14	C17	1.493215
O15	C30	1.369841
C17	H20	1.087723
C17	H19	1.091296
C17	H18	1.092268
C21	C30	1.403837
C21	C22	1.393326
C21	C31	1.540148
C22	F23	1.342283
C22	C24	1.382284
C24	C26	1.381886
C24	H25	1.082289
C26	C28	1.382883
C26	H27	1.081489
C28	H29	1.082729
C28	C30	1.386608
C31	C32	1.527590
C31	O40	1.418160
C31	C33	1.529924
C32	H34	1.092071
C32	H35	1.090099
C32	H36	1.089115
C33	H39	1.091339
C33	H38	1.086804
C33	H37	1.091727
O40	H41	0.964043

Solvation input


CPCM Dielectric	-0.02656867Eh
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	-1238.51906399	Eh
Nuclear Repulsion	2202.12566626	Eh
Electronic Energy	-3440.64473025	Eh
One Electron Energy	-6071.53598329	Eh
Two Electron Energy	2630.89125303	Eh
Potential Energy	-2472.05898007	Eh
Kinetic Energy	1233.53991608	Eh
Virial Ratio	2.00403647
Dispersion correction	-0.021280291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.57219	28.23860	-2.33359
y	5.84010	-7.90616	-2.06606
z	0.54612	-0.55128	-0.00517
μ [Debye]			7.92221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51906399	Eh
Final Single Point Energy	-1238.54034428
CPCM Dielectric	-0.02656867	Eh
Nuclear Repulsion	2202.12566626	Eh
Dispersion correction	-0.021280291	Eh

Report data

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