ipflufenoquin_CONF13_octanol

Title:	ipflufenoquin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380556
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_CONF13_octanol
C	4.576607	-0.835297	0.884187
C	3.731337	-1.914503	1.163012
C	2.408321	-1.845694	0.818707
C	1.894464	-0.697238	0.182288
C	4.104483	0.292631	0.276775
C	2.749076	0.392304	-0.094117
C	0.142032	0.567797	-0.838467
N	2.323542	1.519180	-0.702856
C	0.543254	-0.574705	-0.212646
F	5.869338	-0.914398	1.218041
H	4.139715	-2.792002	1.647332
H	1.749848	-2.677941	1.030248
F	4.922753	1.312404	0.022608
C	1.077685	1.622895	-1.068519
O	-1.108321	0.808175	-1.292643
H	-0.138427	-1.393079	-0.017057
C	0.632222	2.882809	-1.735470
H	0.170592	2.688193	-2.704722
H	1.483264	3.543397	-1.885295
H	-0.106799	3.411291	-1.129249
C	-2.946572	-0.145571	-0.034190
C	-3.899505	-1.167065	-0.059917
F	-4.795589	-1.256576	0.939930
C	-4.004382	-2.123724	-1.047278
H	-4.776162	-2.879552	-0.981504
C	-3.115718	-2.087318	-2.106783
H	-3.178370	-2.823424	-2.896441
C	-2.150200	-1.101096	-2.145691
H	-1.446911	-1.046562	-2.966974
C	-2.074695	-0.155635	-1.130827
C	-2.917923	0.872875	1.124563
C	-4.237684	1.648610	1.179786
C	-2.629918	0.156381	2.443578
H	-4.415028	2.176969	0.239861
H	-4.187833	2.390567	1.978874
H	-5.102519	1.019703	1.372019
H	-1.666476	-0.355012	2.403441
H	-3.389467	-0.576046	2.701191
H	-2.589994	0.886608	3.253842
O	-1.862061	1.799638	0.996793
H	-2.080137	2.436762	0.308014

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	1.337486
C1	C2	1.398896
C1	C5	1.365310
C2	H11	1.082286
C2	C3	1.368814
C3	C4	1.409975
C3	H12	1.082114
C4	C6	1.412042
C4	C9	1.413066
C5	C6	1.408767
C5	F13	1.331955
C6	N8	1.349627
C7	C14	1.428846
C7	O15	1.351828
C7	C9	1.363063
N8	C14	1.302546
C9	H16	1.082904
C14	C17	1.493534
O15	C30	1.374406
C17	H20	1.092222
C17	H19	1.087702
C17	H18	1.091067
C21	C31	1.542972
C21	C22	1.397209
C21	C30	1.401029
C22	F23	1.345612
C22	C24	1.378796
C24	H25	1.082241
C24	C26	1.383329
C26	C28	1.380715
C26	H27	1.081359
C28	H29	1.082633
C28	C30	1.389081
C31	C32	1.531856
C31	O40	1.410695
C31	C33	1.528434
C32	H35	1.091571
C32	H36	1.086470
C32	H34	1.092737
C33	H39	1.091491
C33	H38	1.086153
C33	H37	1.091492
O40	H41	0.963276

Solvation input


CPCM Dielectric	-0.02630644Eh
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	-1238.51948987	Eh
Nuclear Repulsion	2214.49148832	Eh
Electronic Energy	-3453.01097819	Eh
One Electron Energy	-6096.21168335	Eh
Two Electron Energy	2643.20070516	Eh
Potential Energy	-2472.05816649	Eh
Kinetic Energy	1233.53867662	Eh
Virial Ratio	2.00403782
Dispersion correction	-0.021474311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.53371	26.85010	-2.68360
y	4.59919	-5.96940	-1.37022
z	0.16594	-0.85662	-0.69067
μ [Debye]			7.85750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51948987	Eh
Final Single Point Energy	-1238.54096419
CPCM Dielectric	-0.02630644	Eh
Nuclear Repulsion	2214.49148832	Eh
Dispersion correction	-0.021474311	Eh

Report data

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