flumorph_E_CONF12_water

Title:	flumorph_E_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399171
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_CONF12_water
F	2.550145	4.877174	0.671599
O	4.724829	-2.499324	1.426642
O	2.413965	-0.232286	-1.914135
O	-4.569199	-1.656093	-1.361444
O	-5.650672	-0.247935	0.504189
N	2.792271	-2.015427	-0.571767
C	2.455378	-2.788489	0.613236
C	4.205121	-2.094441	-0.904800
C	3.358596	-2.386239	1.767149
C	5.042757	-1.704901	0.300315
C	2.010115	-1.041402	-1.080032
C	-0.089048	0.046730	-0.270208
C	0.585415	-1.046987	-0.655642
C	-1.546205	-0.000486	-0.048360
C	0.597265	1.330633	-0.008815
C	-2.356208	-0.824186	-0.843039
C	-2.142090	0.753541	0.951127
C	-3.719305	-0.896509	-0.636874
C	1.714316	1.381264	0.822035
C	0.138029	2.514306	-0.585361
C	-4.313556	-0.127430	0.385766
C	-3.514426	0.685807	1.170547
C	2.379447	2.573635	1.057290
C	0.795484	3.714867	-0.369218
C	1.908465	3.720122	0.450266
C	-4.034902	-2.425419	-2.422448
C	-6.301530	0.525824	1.495496
H	2.575682	-3.852143	0.392030
H	1.419255	-2.625980	0.901619
H	4.432539	-1.441311	-1.743604
H	4.437567	-3.119097	-1.207908
H	3.122082	-1.358105	2.074023
H	3.178255	-3.040410	2.621122
H	6.100456	-1.856746	0.082617
H	4.890338	-0.639814	0.524096
H	0.062501	-1.994383	-0.729640
H	-1.899758	-1.389490	-1.644577
H	-1.545356	1.393739	1.587005
H	2.068337	0.480392	1.306925
H	-0.733919	2.501632	-1.226819
H	-3.943582	1.281423	1.964555
H	3.243500	2.608947	1.707564
H	0.445348	4.628767	-0.831131
H	-4.872964	-2.951951	-2.872973
H	-3.307656	-3.161164	-2.069482
H	-3.563961	-1.798695	-3.184023
H	-6.160931	1.597273	1.332630
H	-5.959467	0.271109	2.501498
H	-7.361495	0.296527	1.417995

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	1.341458
O2	C9	1.412560
O2	C10	1.414496
O3	C11	1.230240
O4	C26	1.415297
O4	C18	1.350663
O5	C21	1.347748
O5	C27	1.415983
N6	C8	1.453719
N6	C7	1.454426
N6	C11	1.348639
C7	H28	1.093053
C7	H29	1.087715
C7	C9	1.519580
C8	H31	1.093538
C8	H30	1.087148
C8	C10	1.518446
C9	H32	1.098713
C9	H33	1.090749
C10	H34	1.090494
C10	H35	1.098963
C11	C13	1.486576
C12	C13	1.341520
C12	C14	1.474704
C12	C15	1.479107
C13	H36	1.084654
C14	C16	1.402177
C14	C17	1.386582
C15	C19	1.393082
C15	C20	1.394412
C16	C18	1.380496
C16	H37	1.081840
C17	C22	1.391416
C17	H38	1.081797
C18	C21	1.410819
C19	C23	1.385458
C19	H39	1.082599
C20	H40	1.082554
C20	C24	1.385753
C21	C22	1.384140
C22	H41	1.081380
C23	H42	1.081985
C23	C25	1.380121
C24	C25	1.382139
C24	H43	1.082207
C26	H46	1.092962
C26	H44	1.087454
C26	H45	1.093066
C27	H47	1.092839
C27	H48	1.092670
C27	H49	1.087249

Solvation input


CPCM Dielectric	-0.05456487Eh
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	-1269.07393780	Eh
Nuclear Repulsion	2446.56230992	Eh
Electronic Energy	-3715.63624772	Eh
One Electron Energy	-6594.72580178	Eh
Two Electron Energy	2879.08955406	Eh
Potential Energy	-2532.77400153	Eh
Kinetic Energy	1263.70006373	Eh
Virial Ratio	2.00425249
Dispersion correction	-0.024544195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60618	4.51685	-1.08933
y	-17.83459	16.37970	-1.45488
z	2.05547	-0.72048	1.33498
μ [Debye]			5.73202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.0739378	Eh
Final Single Point Energy	-1269.09848199
CPCM Dielectric	-0.05456487	Eh
Nuclear Repulsion	2446.56230992	Eh
Dispersion correction	-0.024544195	Eh

Report data

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