ipflufenoquin_CONF49_water

Title:	ipflufenoquin_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380503
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_CONF49_water
C	5.114235	-0.733372	0.324119
C	4.537165	-1.515340	1.331021
C	3.190079	-1.435567	1.552918
C	2.390576	-0.570890	0.777935
C	4.363422	0.110856	-0.441942
C	2.973973	0.224100	-0.235541
C	0.310079	0.413937	0.165402
N	2.267306	1.081161	-1.003657
C	0.997433	-0.449288	0.958366
F	6.429246	-0.815525	0.105599
H	5.165839	-2.172934	1.916465
H	2.728038	-2.037273	2.324031
F	4.946925	0.835571	-1.395175
C	0.977210	1.187860	-0.822135
O	-1.035439	0.596454	0.344341
H	0.491669	-1.034723	1.716893
C	0.204441	2.148665	-1.663028
H	0.865176	2.650539	-2.365366
H	-0.283541	2.906675	-1.047507
H	-0.578956	1.644351	-2.231870
C	-3.279833	-0.076698	0.083520
C	-4.166590	-0.844530	-0.663266
F	-5.486332	-0.766081	-0.430282
C	-3.793884	-1.716337	-1.671541
H	-4.549579	-2.284653	-2.196905
C	-2.455005	-1.833940	-1.982213
H	-2.135511	-2.509375	-2.763683
C	-1.516111	-1.076372	-1.302067
H	-0.470366	-1.164496	-1.563057
C	-1.932436	-0.208047	-0.304287
C	-3.673107	0.880155	1.228845
C	-3.605782	2.321722	0.718528
C	-5.061867	0.643994	1.819898
H	-2.613950	2.598084	0.359884
H	-3.879869	3.015074	1.516119
H	-4.306202	2.466459	-0.104320
H	-5.859316	0.937247	1.143851
H	-5.151202	1.269538	2.709084
H	-5.217641	-0.390708	2.126028
O	-2.806714	0.679454	2.337519
H	-1.911675	0.931318	2.084098

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	1.365024
C1	C2	1.399405
C1	F10	1.335573
C2	C3	1.367568
C2	H11	1.081853
C3	H12	1.081733
C3	C4	1.409777
C4	C9	1.410032
C4	C6	1.414035
C5	C6	1.409253
C5	F13	1.332044
C6	N8	1.350531
C7	O15	1.369580
C7	C14	1.421003
C7	C9	1.358825
N8	C14	1.307166
C9	H16	1.083464
C14	C17	1.492454
O15	C30	1.368409
C17	H19	1.091591
C17	H18	1.087073
C17	H20	1.091616
C21	C22	1.390537
C21	C30	1.408235
C21	C31	1.543373
C22	F23	1.342444
C22	C24	1.384043
C24	C26	1.379473
C24	H25	1.081696
C26	C28	1.384930
C26	H27	1.081196
C28	C30	1.386679
C28	H29	1.081418
C31	C33	1.527668
C31	O40	1.421294
C31	C32	1.530709
C32	H34	1.090290
C32	H36	1.090237
C32	H35	1.091793
C33	H38	1.090843
C33	H37	1.085800
C33	H39	1.090224
O40	H41	0.963718

Solvation input


CPCM Dielectric	-0.03064713Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.51160265	Eh
Nuclear Repulsion	2182.02368343	Eh
Electronic Energy	-3420.53528608	Eh
One Electron Energy	-6030.34598939	Eh
Two Electron Energy	2609.81070330	Eh
Potential Energy	-2472.05374297	Eh
Kinetic Energy	1233.54214032	Eh
Virial Ratio	2.00402861
Dispersion correction	-0.021098428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53422	31.02171	-0.51250
y	7.19385	-8.02904	-0.83519
z	5.08666	-4.95223	0.13443
μ [Debye]			2.51402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51160265	Eh
Final Single Point Energy	-1238.53270108
CPCM Dielectric	-0.03064713	Eh
Nuclear Repulsion	2182.02368343	Eh
Dispersion correction	-0.021098428	Eh

Report data

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