ipflufenoquin_CONF11_octanol

Title:	ipflufenoquin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380558
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_CONF11_octanol
C	4.492943	-0.790098	0.990503
C	3.651809	-1.881917	1.231147
C	2.345410	-1.831406	0.826555
C	1.844454	-0.689224	0.168509
C	4.033026	0.330619	0.360756
C	2.694699	0.411710	-0.070600
C	0.117081	0.561171	-0.906861
N	2.281631	1.534766	-0.695004
C	0.508487	-0.582291	-0.277242
F	5.768807	-0.847648	1.385333
H	4.047922	-2.753905	1.735168
H	1.688755	-2.671794	1.009869
F	4.846347	1.362692	0.143808
C	1.047937	1.625592	-1.103795
O	-1.123075	0.793036	-1.391888
H	-0.168608	-1.410522	-0.109765
C	0.613957	2.879788	-1.788757
H	0.237095	2.681963	-2.793535
H	1.452938	3.567631	-1.865967
H	-0.186697	3.378459	-1.239021
C	-2.908920	-0.157263	-0.054625
C	-3.870484	-1.169825	-0.046153
F	-4.707859	-1.267436	1.001916
C	-4.038649	-2.107764	-1.043452
H	-4.811322	-2.859639	-0.950172
C	-3.209084	-2.058875	-2.149495
H	-3.320134	-2.780438	-2.947210
C	-2.236325	-1.081303	-2.222610
H	-1.575654	-1.020519	-3.078015
C	-2.096949	-0.155988	-1.196840
C	-2.806708	0.840101	1.120681
C	-4.116911	1.617955	1.275653
C	-2.441034	0.098574	2.405400
H	-4.965138	0.991802	1.539208
H	-4.367318	2.145239	0.351759
H	-4.001653	2.362019	2.066406
H	-3.191284	-0.630982	2.697196
H	-2.344026	0.813878	3.224538
H	-1.487148	-0.420836	2.296744
O	-1.759024	1.768465	0.944527
H	-2.003609	2.399185	0.258532

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	1.336799
C1	C2	1.399101
C1	C5	1.365325
C2	H11	1.082269
C2	C3	1.368548
C3	C4	1.410164
C3	H12	1.082151
C4	C6	1.411434
C4	C9	1.412422
C5	C6	1.408461
C5	F13	1.331815
C6	N8	1.349726
C7	C14	1.427679
C7	O15	1.351665
C7	C9	1.362763
N8	C14	1.302828
C9	H16	1.082808
C14	C17	1.493492
O15	C30	1.373725
C17	H20	1.091755
C17	H19	1.087648
C17	H18	1.091210
C21	C30	1.401411
C21	C22	1.396409
C21	C31	1.544839
C22	F23	1.345055
C22	C24	1.379353
C24	H25	1.082146
C24	C26	1.383438
C26	C28	1.381033
C26	H27	1.081358
C28	C30	1.388466
C28	H29	1.082543
C31	C32	1.531569
C31	O40	1.410862
C31	C33	1.527770
C32	H36	1.091882
C32	H34	1.086746
C32	H35	1.092846
C33	H39	1.091555
C33	H38	1.091814
C33	H37	1.086403
O40	H41	0.963441

Solvation input


CPCM Dielectric	-0.02640531Eh
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	-1238.51943947	Eh
Nuclear Repulsion	2223.26436480	Eh
Electronic Energy	-3461.78380427	Eh
One Electron Energy	-6113.76249871	Eh
Two Electron Energy	2651.97869444	Eh
Potential Energy	-2472.07232243	Eh
Kinetic Energy	1233.55288296	Eh
Virial Ratio	2.00402622
Dispersion correction	-0.021743571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.82345	26.11559	-2.70786
y	4.22021	-5.61345	-1.39325
z	-0.42284	-0.30777	-0.73061
μ [Debye]			7.96010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51943947	Eh
Final Single Point Energy	-1238.54118304
CPCM Dielectric	-0.02640531	Eh
Nuclear Repulsion	2223.2643648	Eh
Dispersion correction	-0.021743571	Eh

Report data

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