ipflufenoquin_CONF37_water

Title:	ipflufenoquin_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380510
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_CONF37_water
C	4.628689	-0.397109	-1.120916
C	3.844223	-1.420760	-1.661818
C	2.519754	-1.505894	-1.324351
C	1.948285	-0.575389	-0.432712
C	4.098409	0.521363	-0.261599
C	2.742811	0.456519	0.111551
C	0.135794	0.299843	0.853820
N	2.258562	1.379755	0.970756
C	0.592858	-0.625127	-0.036260
F	5.922928	-0.314520	-1.448931
H	4.297489	-2.132268	-2.339399
H	1.904677	-2.295025	-1.736180
F	4.865578	1.490766	0.235778
C	1.010025	1.320515	1.338803
O	-1.124324	0.357557	1.342545
H	-0.044486	-1.402980	-0.438388
C	0.487523	2.353101	2.281034
H	-0.352128	2.896431	1.844283
H	1.269573	3.066799	2.526632
H	0.129506	1.902891	3.208448
C	-3.035782	-0.209406	-0.023227
C	-4.023591	-1.181219	-0.197876
F	-5.073053	-0.913663	-0.995461
C	-4.027367	-2.420532	0.406827
H	-4.829316	-3.116304	0.198421
C	-3.005999	-2.735570	1.285666
H	-2.985229	-3.699938	1.773712
C	-2.030939	-1.794871	1.553829
H	-1.244543	-2.001630	2.268266
C	-2.063890	-0.556694	0.924702
C	-3.102578	1.136424	-0.774500
C	-3.367048	0.946751	-2.272462
C	-4.178590	2.005373	-0.129087
H	-3.252729	1.912840	-2.765493
H	-4.362507	0.584710	-2.504570
H	-2.642954	0.257972	-2.712920
H	-3.934775	2.216367	0.913017
H	-5.151466	1.518744	-0.152384
H	-4.267985	2.954433	-0.660320
O	-1.895987	1.866412	-0.656818
H	-1.234979	1.464916	-1.233712

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	C2	1.398508
C1	F10	1.337710
C1	C5	1.364996
C2	H11	1.082040
C2	C3	1.369434
C3	H12	1.081966
C3	C4	1.409765
C4	C9	1.413092
C4	C6	1.411498
C5	F13	1.332544
C5	C6	1.407513
C6	N8	1.350961
C7	O15	1.352805
C7	C9	1.362615
C7	C14	1.428727
N8	C14	1.303001
C9	H16	1.083037
C14	C17	1.492328
O15	C30	1.375948
C17	H19	1.086870
C17	H18	1.091317
C17	H20	1.091312
C21	C30	1.401340
C21	C22	1.396671
C21	C31	1.542767
C22	C24	1.378977
C22	F23	1.345027
C24	H25	1.081968
C24	C26	1.383763
C26	C28	1.381147
C26	H27	1.081030
C28	C30	1.389233
C28	H29	1.082399
C31	C32	1.532909
C31	O40	1.415130
C31	C33	1.526248
C32	H36	1.092123
C32	H34	1.090631
C32	H35	1.084383
C33	H39	1.091290
C33	H37	1.090846
C33	H38	1.088043
O40	H41	0.964851

Solvation input


CPCM Dielectric	-0.03213360Eh
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	-1238.50957342	Eh
Nuclear Repulsion	2207.12512598	Eh
Electronic Energy	-3445.63469939	Eh
One Electron Energy	-6081.21173068	Eh
Two Electron Energy	2635.57703128	Eh
Potential Energy	-2472.05132468	Eh
Kinetic Energy	1233.54175127	Eh
Virial Ratio	2.00402728
Dispersion correction	-0.021324914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.77764	27.72645	-2.05119
y	3.26677	-5.61550	-2.34874
z	0.82064	-1.52083	-0.70020
μ [Debye]			8.12351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50957342	Eh
Final Single Point Energy	-1238.53089833
CPCM Dielectric	-0.0321336	Eh
Nuclear Repulsion	2207.12512598	Eh
Dispersion correction	-0.021324914	Eh

Report data

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