flumorph_Z_CONF5_gas

Title:	flumorph_Z_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399161
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_Z_CONF5_gas
F	-6.607365	0.583120	-0.292141
O	3.250029	-3.156890	-1.772636
O	0.946717	-2.285649	2.382516
O	2.746348	2.315959	1.478128
O	2.574471	3.548214	-0.776986
N	1.543315	-2.121548	0.208863
C	1.272571	-1.877353	-1.191184
C	2.945476	-2.356584	0.491892
C	1.881622	-2.991122	-2.030107
C	3.482137	-3.447435	-0.417802
C	0.650563	-2.035626	1.227630
C	-1.165780	-0.463403	0.436644
C	-0.756909	-1.647805	0.914856
C	-0.220507	0.622853	0.108695
C	-2.603650	-0.191067	0.228068
C	0.808456	0.959596	0.996000
C	-0.323290	1.313583	-1.086440
C	1.734132	1.937037	0.682328
C	-3.466944	-1.174456	-0.252445
C	-3.133311	1.067733	0.514805
C	1.635981	2.616736	-0.550728
C	0.603448	2.296529	-1.417236
C	-4.818015	-0.924459	-0.427923
C	-4.481393	1.334315	0.349737
C	-5.306314	0.330401	-0.120446
C	2.928994	1.626741	2.688660
C	2.536438	4.248952	-1.992243
H	1.689776	-0.908908	-1.489521
H	0.199676	-1.841204	-1.367489
H	3.059285	-2.643532	1.534713
H	3.505725	-1.426695	0.332459
H	1.332594	-3.925889	-1.839002
H	1.777434	-2.754643	-3.090486
H	4.561209	-3.546512	-0.289290
H	3.020569	-4.406709	-0.140535
H	-1.495318	-2.363835	1.258524
H	0.855320	0.453710	1.950791
H	-1.118301	1.079773	-1.782509
H	-3.073568	-2.148187	-0.514603
H	-2.481751	1.849028	0.883330
H	0.502210	2.807294	-2.364923
H	-5.481925	-1.688270	-0.809399
H	-4.888887	2.308490	0.583904
H	3.076956	0.552749	2.535813
H	2.087461	1.763981	3.374762
H	3.822365	2.042738	3.148285
H	3.377247	4.938306	-1.978147
H	1.614129	4.827112	-2.108952
H	2.644338	3.585586	-2.856392

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	1.336443
O2	C9	1.402251
O2	C10	1.404943
O3	C11	1.218187
O4	C26	1.404909
O4	C18	1.342185
O5	C21	1.341494
O5	C27	1.403328
N6	C7	1.446743
N6	C8	1.449622
N6	C11	1.357304
C7	C9	1.521583
C7	H28	1.095879
C7	H29	1.087885
C8	H31	1.097265
C8	H30	1.087551
C8	C10	1.518389
C9	H33	1.091412
C9	H32	1.100792
C10	H34	1.091205
C10	H35	1.100058
C11	C13	1.493054
C12	C15	1.478222
C12	C13	1.341145
C12	C14	1.476836
C13	H36	1.084460
C14	C16	1.399811
C14	C17	1.384204
C15	C19	1.393995
C15	C20	1.395470
C16	H37	1.081546
C16	C18	1.382265
C17	C22	1.390846
C17	H38	1.082230
C18	C21	1.411401
C19	H39	1.082416
C19	C23	1.385166
C20	H40	1.082018
C20	C24	1.384066
C21	C22	1.385458
C22	H41	1.081314
C23	C25	1.381178
C23	H42	1.081530
C24	H43	1.081620
C24	C25	1.381814
C26	H44	1.094858
C26	H46	1.087392
C26	H45	1.094417
C27	H48	1.094780
C27	H47	1.087367
C27	H49	1.094738

Total SCF energy

	Value	Units
Total Energy	-1269.05180587	Eh
Nuclear Repulsion	2512.28633875	Eh
Electronic Energy	-3781.33814462	Eh
One Electron Energy	-6724.82422768	Eh
Two Electron Energy	2943.48608306	Eh
Potential Energy	-2532.82708794	Eh
Kinetic Energy	1263.77528207	Eh
Virial Ratio	2.00417521
Dispersion correction	-0.026583444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.84296	-23.56173	0.28123
y	-1.98748	2.51391	0.52642
z	-4.59193	3.50109	-1.09083
μ [Debye]			3.16056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05180587	Eh
Final Single Point Energy	-1269.07838931
Nuclear Repulsion	2512.28633875	Eh
Dispersion correction	-0.026583444	Eh

Report data

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