Flometoquin_CONF335_water

Title:	Flometoquin_CONF335_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348765
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF335_water
F	6.125929	-3.126610	0.042947
F	7.291653	-2.501193	1.745240
F	5.258224	-3.160361	2.000293
O	-2.625205	2.976025	0.005711
O	1.046365	-0.061161	-1.617133
O	-2.543194	4.845068	-1.027635
O	5.725842	-1.190399	1.069039
O	-3.875569	3.230491	-1.853923
N	-3.936970	-0.909156	0.558931
C	-2.228286	0.635901	-0.178972
C	-2.710893	-0.670055	0.039771
C	-4.324779	1.460974	0.727117
C	-4.708586	0.090282	0.887911
C	-3.095049	1.688808	0.182198
C	-0.940995	0.820025	-0.721206
C	-0.645338	-1.599435	-0.850593
C	-1.895860	-1.765499	-0.311670
C	-0.184969	-0.272012	-1.039177
C	-6.066012	-0.214162	1.455925
C	-5.254485	2.563815	1.123613
C	0.194646	-2.777014	-1.237296
C	-6.441163	-1.683408	1.496172
C	2.170510	-0.346857	-0.896657
C	2.168306	-0.521994	0.481103
C	3.355172	-0.439691	-1.618060
C	-3.092750	3.656865	-1.049794
C	3.355067	-0.822442	1.134366
C	4.538676	-0.728920	-0.963598
C	4.524072	-0.929403	0.406419
C	-2.935878	5.755286	-2.062310
C	6.083420	-2.475432	1.205768
H	-0.543644	1.812609	-0.889640
H	-2.285734	-2.763772	-0.155117
H	-6.120323	0.205291	2.466043
H	-6.813753	0.341413	0.881497
H	-4.762703	3.532754	1.171633
H	-6.086424	2.647196	0.421547
H	-5.685733	2.376720	2.106637
H	-0.403671	-3.686370	-1.234053
H	0.625249	-2.661953	-2.232434
H	1.023099	-2.928169	-0.542771
H	-5.761865	-2.262518	2.120333
H	-7.443316	-1.792984	1.910872
H	-6.444929	-2.130370	0.502585
H	1.257648	-0.433720	1.058694
H	3.350330	-0.290215	-2.689757
H	3.357492	-0.956502	2.207907
H	5.463249	-0.792423	-1.521714
H	-4.003663	5.963575	-2.014861
H	-2.675806	5.368770	-3.046530
H	-2.380909	6.669041	-1.874732

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.333414
F2	C31	1.323450
F3	C31	1.334671
O4	C14	1.381604
O4	C26	1.340236
O5	C23	1.365434
O5	C18	1.376472
O6	C30	1.432917
O6	C26	1.309324
O7	C29	1.396938
O7	C31	1.340846
O8	C26	1.200510
N9	C13	1.304797
N9	C11	1.352761
C10	C15	1.408914
C10	C14	1.410792
C10	C11	1.409354
C11	C17	1.409889
C12	C14	1.364214
C12	C13	1.432466
C12	C20	1.495935
C13	C19	1.502641
C15	H32	1.082350
C15	C18	1.365733
C16	C21	1.497266
C16	C17	1.371795
C16	C18	1.417588
C17	H33	1.083079
C19	H34	1.095093
C19	C22	1.516919
C19	H35	1.094417
C20	H36	1.087657
C20	H37	1.091775
C20	H38	1.089640
C21	H40	1.090393
C21	H41	1.091580
C21	H39	1.088541
C22	H43	1.090089
C22	H42	1.089216
C22	H44	1.089497
C23	C24	1.388849
C23	C25	1.390131
C24	H45	1.081990
C24	C27	1.387596
C25	C28	1.382988
C25	H46	1.082082
C27	C29	1.381275
C27	H47	1.081882
C28	C29	1.384685
C28	H48	1.081832
C30	H51	1.085414
C30	H50	1.088908
C30	H49	1.088945

Solvation input


CPCM Dielectric	-0.03330035Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1581.01152776	Eh
Nuclear Repulsion	3011.91880657	Eh
Electronic Energy	-4592.93033433	Eh
One Electron Energy	-8153.54535474	Eh
Two Electron Energy	3560.61502041	Eh
Potential Energy	-3155.77094311	Eh
Kinetic Energy	1574.75941535	Eh
Virial Ratio	2.00397020
Dispersion correction	-0.024701957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.78498	59.75767	-1.02730
y	15.90030	-14.20089	1.69941
z	-4.90797	4.96193	0.05396
μ [Debye]			5.04932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01152776	Eh
Final Single Point Energy	-1581.03622971
CPCM Dielectric	-0.03330035	Eh
Nuclear Repulsion	3011.91880657	Eh
Dispersion correction	-0.024701957	Eh

Report data

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