flumorph_E_CONF1_gas

Title:	flumorph_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399186
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_E_CONF1_gas
F	2.694130	4.083767	0.693008
O	4.755655	-0.771522	1.532397
O	2.236814	-2.022499	-2.423563
O	-4.611892	1.396996	-0.712537
O	-5.667626	-0.594145	0.510185
N	2.844916	-1.788594	-0.258741
C	2.565458	-1.725245	1.160702
C	4.260689	-1.895427	-0.554251
C	3.385582	-0.613661	1.797686
C	5.008725	-0.775336	0.150287
C	1.930267	-1.842426	-1.259236
C	-0.130398	-0.599572	-0.452919
C	0.485194	-1.698689	-0.908995
C	-1.580625	-0.623420	-0.170287
C	0.593250	0.661815	-0.185144
C	-2.394683	0.444849	-0.570657
C	-2.163200	-1.692006	0.485909
C	-3.756918	0.429926	-0.343875
C	0.351140	1.368421	0.993498
C	1.536841	1.168475	-1.078331
C	-4.341154	-0.669588	0.322629
C	-3.533623	-1.714702	0.731988
C	1.058996	2.518617	1.300376
C	2.247396	2.323104	-0.790514
C	2.004644	2.976791	0.402154
C	-4.103667	2.506703	-1.404273
C	-6.309929	-1.660958	1.155943
H	2.829793	-2.684325	1.623142
H	1.505961	-1.558285	1.336892
H	4.410188	-1.842689	-1.630300
H	4.635481	-2.867351	-0.211974
H	3.024420	0.357771	1.433107
H	3.260954	-0.632771	2.881777
H	6.084605	-0.902318	0.018762
H	4.723171	0.187056	-0.299454
H	-0.118081	-2.557601	-1.181784
H	-1.935546	1.279989	-1.082881
H	-1.550660	-2.513419	0.833940
H	-0.394667	1.005302	1.689206
H	1.712229	0.664654	-2.019841
H	-3.952806	-2.561930	1.256961
H	0.879904	3.054374	2.222784
H	2.975222	2.714738	-1.488398
H	-4.950919	3.156474	-1.610372
H	-3.640416	2.224415	-2.355072
H	-3.371243	3.065270	-0.812445
H	-5.948148	-1.805147	2.179281
H	-6.197674	-2.603415	0.610204
H	-7.366757	-1.407554	1.195743

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	C25	1.336182
O2	C10	1.405093
O2	C9	1.404421
O3	C11	1.217397
O4	C18	1.342429
O4	C26	1.402940
O5	C21	1.341789
O5	C27	1.402728
N6	C8	1.450225
N6	C11	1.356640
N6	C7	1.448077
C7	H28	1.097068
C7	H29	1.086946
C7	C9	1.521174
C8	H30	1.087664
C8	H31	1.096476
C8	C10	1.520045
C9	H33	1.091398
C9	H32	1.098652
C10	H34	1.091302
C10	H35	1.100003
C11	C13	1.493842
C12	C15	1.478671
C12	C14	1.477704
C12	C13	1.339782
C13	H36	1.084474
C14	C17	1.382701
C14	C16	1.401494
C15	C20	1.394579
C15	C19	1.395387
C16	C18	1.381064
C16	H37	1.081961
C17	C22	1.392526
C17	H38	1.082151
C18	C21	1.412264
C19	H39	1.082632
C19	C23	1.384986
C20	C24	1.385964
C20	H40	1.082145
C21	C22	1.382731
C22	H41	1.081252
C23	C25	1.382381
C23	H42	1.081640
C24	C25	1.381554
C24	H43	1.081735
C26	H45	1.094672
C26	H44	1.087435
C26	H46	1.094853
C27	H47	1.094941
C27	H49	1.087512
C27	H48	1.094832

Total SCF energy

	Value	Units
Total Energy	-1269.05134829	Eh
Nuclear Repulsion	2505.51343712	Eh
Electronic Energy	-3774.56478541	Eh
One Electron Energy	-6711.20890124	Eh
Two Electron Energy	2936.64411583	Eh
Potential Energy	-2532.82319434	Eh
Kinetic Energy	1263.77184605	Eh
Virial Ratio	2.00417758
Dispersion correction	-0.027259648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.72437	4.75570	-0.96867
y	-9.72008	9.70688	-0.01320
z	3.32245	-2.33924	0.98321
μ [Debye]			3.50841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05134829	Eh
Final Single Point Energy	-1269.07860794
Nuclear Repulsion	2505.51343712	Eh
Dispersion correction	-0.027259648	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License