ipflufenoquin_CONF7_octanol

Title:	ipflufenoquin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380526
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_CONF7_octanol
C	4.677669	-0.578961	-0.946342
C	3.863482	-1.575517	-1.494790
C	2.525452	-1.593966	-1.203997
C	1.965881	-0.621054	-0.350794
C	4.161686	0.378353	-0.121232
C	2.791161	0.382409	0.202940
C	0.152747	0.373737	0.844891
N	2.322748	1.341923	1.028076
C	0.595817	-0.593838	-0.005784
F	5.983571	-0.563830	-1.235742
H	4.306240	-2.319723	-2.144184
H	1.890773	-2.362391	-1.625929
F	4.951109	1.322947	0.387421
C	1.060894	1.354540	1.349436
O	-1.120299	0.509808	1.279481
H	-0.067332	-1.345398	-0.416722
C	0.566312	2.426873	2.264504
H	-0.213788	3.030091	1.792248
H	1.387351	3.085495	2.541604
H	0.136287	2.008512	3.178161
C	-3.026584	-0.153147	-0.044599
C	-4.013918	-1.135291	-0.158799
F	-5.028427	-0.949758	-1.022507
C	-4.041853	-2.312381	0.558999
H	-4.842164	-3.022154	0.393643
C	-3.042849	-2.550131	1.487302
H	-3.041494	-3.465246	2.063688
C	-2.061756	-1.598640	1.684571
H	-1.289524	-1.747192	2.429012
C	-2.068545	-0.424817	0.940095
C	-3.052808	1.100764	-0.944286
C	-3.030196	0.696328	-2.419624
C	-4.279183	1.956069	-0.616316
H	-3.901206	0.122631	-2.719718
H	-2.140651	0.105932	-2.646303
H	-3.003544	1.595222	-3.037966
H	-5.218823	1.436700	-0.789480
H	-4.277691	2.853113	-1.238312
H	-4.264639	2.270635	0.429988
O	-1.891199	1.889150	-0.797551
H	-1.927732	2.361028	0.040883

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	1.365099
C1	C2	1.398864
C1	F10	1.337670
C2	H11	1.082400
C2	C3	1.369389
C3	H12	1.082276
C3	C4	1.409834
C4	C9	1.413099
C4	C6	1.412320
C5	C6	1.408348
C5	F13	1.331981
C6	N8	1.349417
C7	C9	1.362410
C7	C14	1.428731
C7	O15	1.352047
N8	C14	1.302193
C9	H16	1.083272
C14	C17	1.493941
O15	C30	1.374000
C17	H19	1.088427
C17	H18	1.093368
C17	H20	1.093031
C21	C22	1.397311
C21	C30	1.400452
C21	C31	1.543508
C22	C24	1.378969
C22	F23	1.345230
C24	C26	1.384298
C24	H25	1.082413
C26	H27	1.081507
C26	C28	1.380867
C28	H29	1.082868
C28	C30	1.390018
C31	O40	1.411531
C31	C32	1.529935
C31	C33	1.530721
C32	H34	1.085285
C32	H36	1.091360
C32	H35	1.091440
C33	H39	1.092664
C33	H37	1.087499
C33	H38	1.091590
O40	H41	0.962795

Solvation input


CPCM Dielectric	-0.02649027Eh
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	-1238.51999156	Eh
Nuclear Repulsion	2204.44447509	Eh
Electronic Energy	-3442.96446665	Eh
One Electron Energy	-6076.00068746	Eh
Two Electron Energy	2633.03622081	Eh
Potential Energy	-2472.04476457	Eh
Kinetic Energy	1233.52477301	Eh
Virial Ratio	2.00404955
Dispersion correction	-0.021140084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.14968	27.64417	-2.50551
y	4.38207	-5.88718	-1.50511
z	0.20627	0.16767	0.37394
μ [Debye]			7.48981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51999156	Eh
Final Single Point Energy	-1238.54113164
CPCM Dielectric	-0.02649027	Eh
Nuclear Repulsion	2204.44447509	Eh
Dispersion correction	-0.021140084	Eh

Report data

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