flumorph_E_CONF2_water

Title:	flumorph_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399168
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_CONF2_water
F	3.003866	4.205727	0.521930
O	4.618958	-0.760540	1.595561
O	2.146437	-1.993064	-2.395343
O	-4.534531	-2.054668	0.754984
O	-5.728459	0.134032	0.121347
N	2.679643	-1.728706	-0.217261
C	2.355873	-1.516569	1.183313
C	4.095039	-1.987094	-0.431282
C	3.252601	-0.444607	1.771596
C	4.924467	-0.899202	0.223432
C	1.813657	-1.711503	-1.241824
C	-0.162933	-0.255903	-0.610184
C	0.376137	-1.425055	-0.982287
C	-1.623442	-0.122982	-0.426131
C	0.662057	0.943157	-0.344019
C	-2.374341	-1.189841	0.086742
C	-2.279068	1.052478	-0.758353
C	-3.741451	-1.083356	0.254172
C	0.485620	1.653952	0.843883
C	1.633050	1.378470	-1.243439
C	-4.397671	0.116087	-0.091668
C	-3.656819	1.169111	-0.600131
C	1.274994	2.750404	1.146928
C	2.428259	2.479970	-0.960004
C	2.236947	3.142625	0.235407
C	-3.934183	-3.286337	1.109581
C	-6.434027	1.327000	-0.168233
H	2.506164	-2.455796	1.724961
H	1.313665	-1.237935	1.307359
H	4.315737	-2.018947	-1.494558
H	4.351232	-2.962504	-0.007526
H	3.025480	0.525928	1.314886
H	3.068246	-0.364908	2.843284
H	5.981729	-1.152989	0.146260
H	4.765842	0.051228	-0.303014
H	-0.276597	-2.253156	-1.239274
H	-1.862458	-2.096518	0.380437
H	-1.729224	1.892933	-1.160633
H	-0.265917	1.337503	1.555334
H	1.767017	0.868891	-2.188829
H	-4.135936	2.097455	-0.879488
H	1.144415	3.288854	2.076174
H	3.176585	2.817624	-1.664804
H	-3.464400	-3.772699	0.251098
H	-4.734380	-3.923980	1.478091
H	-3.190133	-3.165390	1.900846
H	-6.064148	2.171204	0.418690
H	-7.471843	1.143086	0.098972
H	-6.384352	1.582714	-1.229434

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	1.341807
O2	C9	1.413412
O2	C10	1.412551
O3	C11	1.233136
O4	C18	1.350272
O4	C26	1.415332
O5	C21	1.347848
O5	C27	1.415929
N6	C8	1.454619
N6	C11	1.341625
N6	C7	1.453078
C7	C9	1.516344
C7	H28	1.094585
C7	H29	1.085920
C8	H30	1.086406
C8	H31	1.093905
C8	C10	1.516611
C9	H32	1.096406
C9	H33	1.090346
C10	H34	1.090030
C10	H35	1.098009
C11	C13	1.488582
C12	C15	1.479594
C12	C13	1.340139
C12	C14	1.478049
C13	H36	1.085290
C14	C16	1.401812
C14	C17	1.386334
C15	C20	1.393299
C15	C19	1.395518
C16	C18	1.381435
C16	H37	1.081824
C17	C22	1.391702
C17	H38	1.081907
C18	C21	1.410281
C19	H39	1.082179
C19	C23	1.384614
C20	C24	1.387802
C20	H40	1.082303
C21	C22	1.384289
C22	H41	1.081395
C23	C25	1.382050
C23	H42	1.081886
C24	C25	1.380116
C24	H43	1.082010
C26	H46	1.092858
C26	H45	1.087522
C26	H44	1.092812
C27	H47	1.092689
C27	H48	1.087329
C27	H49	1.092705

Solvation input


CPCM Dielectric	-0.04970328Eh
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	-1269.07314954	Eh
Nuclear Repulsion	2498.16904397	Eh
Electronic Energy	-3767.24219352	Eh
One Electron Energy	-6697.02052076	Eh
Two Electron Energy	2929.77832724	Eh
Potential Energy	-2532.77614757	Eh
Kinetic Energy	1263.70299803	Eh
Virial Ratio	2.00424954
Dispersion correction	-0.027051182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59984	5.64444	-0.95540
y	-11.04218	11.35766	0.31548
z	4.43971	-2.77967	1.66005
μ [Debye]			4.93403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07314954	Eh
Final Single Point Energy	-1269.10020073
CPCM Dielectric	-0.04970328	Eh
Nuclear Repulsion	2498.16904397	Eh
Dispersion correction	-0.027051182	Eh

Report data

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