Flometoquin_CONF356_water

Title:	Flometoquin_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348751
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_CONF356_water
F	7.087749	-0.640561	1.873588
F	5.172456	-1.551422	2.258456
F	6.388305	-2.271369	0.652488
O	-3.049093	2.107338	-1.844195
O	0.571238	-1.442156	-1.686920
O	-1.721412	3.110915	-0.400087
O	5.492216	-0.239075	0.485552
O	-1.847924	3.822687	-2.528711
N	-4.107910	-0.621244	1.084132
C	-2.541843	0.118380	-0.604896
C	-2.955903	-0.785374	0.393822
C	-4.549805	1.402428	-0.142748
C	-4.871761	0.406020	0.835086
C	-3.387567	1.226568	-0.833361
C	-1.336577	-0.117088	-1.294475
C	-0.966122	-2.135549	0.026421
C	-2.146731	-1.902956	0.684647
C	-0.585138	-1.211212	-0.975551
C	-6.148536	0.549425	1.612952
C	-5.462974	2.565904	-0.363993
C	-0.111742	-3.322518	0.343926
C	-6.403714	-0.530152	2.647783
C	1.762427	-1.100079	-1.114243
C	1.859756	-0.343793	0.047250
C	2.908034	-1.542427	-1.766326
C	-2.160282	3.086849	-1.633983
C	3.110372	-0.066570	0.577204
C	4.155538	-1.255108	-1.240825
C	4.241491	-0.533189	-0.062620
C	-0.714696	4.083293	-0.087228
C	6.016504	-1.165804	1.301958
H	-0.994801	0.543880	-2.080953
H	-2.480911	-2.589243	1.452985
H	-6.152789	1.531791	2.095705
H	-6.981240	0.584184	0.902807
H	-5.119633	3.227200	-1.155266
H	-6.465892	2.228742	-0.629752
H	-5.559940	3.161756	0.545043
H	-0.622845	-3.984571	1.040408
H	0.133318	-3.897497	-0.549729
H	0.832712	-3.026782	0.805481
H	-6.464199	-1.520779	2.199107
H	-5.626118	-0.555721	3.410315
H	-7.351548	-0.338227	3.150566
H	0.980624	0.028966	0.555375
H	2.823821	-2.115826	-2.680227
H	3.192116	0.517580	1.484281
H	5.047203	-1.592905	-1.751979
H	-0.496142	3.949421	0.967219
H	-1.079456	5.094614	-0.258723
H	0.187069	3.906388	-0.671611

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	1.322954
F2	C31	1.332669
F3	C31	1.335036
O4	C26	1.339259
O4	C14	1.382789
O5	C18	1.377166
O5	C23	1.365250
O6	C26	1.309842
O6	C30	1.434182
O7	C29	1.396892
O7	C31	1.341724
O8	C26	1.199818
N9	C13	1.304133
N9	C11	1.352992
C10	C15	1.408414
C10	C11	1.409133
C10	C14	1.412631
C11	C17	1.410081
C12	C20	1.495494
C12	C14	1.363331
C12	C13	1.432705
C13	C19	1.501930
C15	H32	1.082699
C15	C18	1.365094
C16	C18	1.415449
C16	C21	1.496553
C16	C17	1.371568
C17	H33	1.083056
C19	H35	1.094948
C19	C22	1.517062
C19	H34	1.094583
C20	H38	1.091233
C20	H37	1.090940
C20	H36	1.086880
C21	H41	1.092010
C21	H39	1.088406
C21	H40	1.090539
C22	H43	1.089387
C22	H44	1.089961
C22	H42	1.089179
C23	C24	1.389427
C23	C25	1.390431
C24	H45	1.081672
C24	C27	1.386270
C25	C28	1.383824
C25	H46	1.082171
C27	H47	1.081990
C27	C29	1.380775
C28	H48	1.081874
C28	C29	1.384457
C30	H51	1.089027
C30	H49	1.085148
C30	H50	1.088683

Solvation input


CPCM Dielectric	-0.03550055Eh
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	-1581.00912729	Eh
Nuclear Repulsion	3071.66203637	Eh
Electronic Energy	-4652.67116366	Eh
One Electron Energy	-8271.95931816	Eh
Two Electron Energy	3619.28815449	Eh
Potential Energy	-3155.77834241	Eh
Kinetic Energy	1574.76921511	Eh
Virial Ratio	2.00396243
Dispersion correction	-0.025533205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.95941	55.97648	-0.98293
y	9.12906	-8.56829	0.56078
z	3.78474	-2.51985	1.26490
μ [Debye]			4.31401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00912729	Eh
Final Single Point Energy	-1581.0346605
CPCM Dielectric	-0.03550055	Eh
Nuclear Repulsion	3071.66203637	Eh
Dispersion correction	-0.025533205	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License