flumorph_E_CONF18_water

Title:	flumorph_E_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399169
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_CONF18_water
F	2.308138	4.689139	-2.467547
O	4.591136	-3.694973	0.610428
O	2.509046	0.657400	1.584268
O	-4.384857	-1.311262	1.772692
O	-5.616083	-0.502655	-0.331342
N	2.961801	-1.398622	0.760421
C	2.640861	-2.480282	-0.155782
C	4.375253	-1.322872	1.089314
C	3.202893	-3.788882	0.362327
C	4.866306	-2.679876	1.554895
C	2.129550	-0.374118	1.030788
C	-0.066626	0.310668	0.062045
C	0.692149	-0.583295	0.713225
C	-1.526450	0.138501	-0.054187
C	0.545045	1.474940	-0.618177
C	-2.251568	-0.504012	0.961240
C	-2.208935	0.586523	-1.175336
C	-3.611462	-0.708628	0.844570
C	1.585049	1.291000	-1.527077
C	0.093858	2.770496	-0.369364
C	-4.291078	-0.261363	-0.308233
C	-3.579951	0.384290	-1.304166
C	2.185579	2.370335	-2.156178
C	0.687547	3.862150	-0.982844
C	1.727635	3.639341	-1.865496
C	-3.760008	-1.808050	2.941080
C	-6.348895	-0.090122	-1.470475
H	3.063307	-2.259534	-1.141844
H	1.564737	-2.576267	-0.281702
H	4.538048	-0.595036	1.880484
H	4.944687	-0.995502	0.213017
H	2.668079	-4.087044	1.273543
H	3.054694	-4.569357	-0.384541
H	5.947371	-2.646287	1.693542
H	4.410705	-2.924030	2.523394
H	0.242411	-1.491141	1.100991
H	-1.733103	-0.822878	1.855636
H	-1.680664	1.083438	-1.977915
H	1.924831	0.289789	-1.761819
H	-0.721183	2.934974	0.323707
H	-4.076732	0.737882	-2.197246
H	2.990064	2.223884	-2.864600
H	0.346576	4.868099	-0.776216
H	-3.300124	-1.010554	3.529762
H	-3.002314	-2.560878	2.709520
H	-4.543981	-2.271613	3.535082
H	-5.990066	-0.573720	-2.382113
H	-6.315922	0.993654	-1.605660
H	-7.379753	-0.389876	-1.298115

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	1.342209
O2	C9	1.413362
O2	C10	1.413562
O3	C11	1.230604
O4	C26	1.415050
O4	C18	1.350081
O5	C21	1.346994
O5	C27	1.415917
N6	C8	1.453188
N6	C7	1.453416
N6	C11	1.347349
C7	H28	1.095221
C7	H29	1.087709
C7	C9	1.515504
C8	H31	1.095136
C8	C10	1.516364
C8	H30	1.087289
C9	H33	1.090374
C9	H32	1.097835
C10	H35	1.097804
C10	H34	1.090437
C11	C13	1.486850
C12	C15	1.480666
C12	C14	1.474530
C12	C13	1.341247
C13	H36	1.084809
C14	C17	1.386897
C14	C16	1.403464
C15	C19	1.393392
C15	C20	1.394254
C16	C18	1.380142
C16	H37	1.081862
C17	H38	1.081724
C17	C22	1.391826
C18	C21	1.410985
C19	C23	1.386134
C19	H39	1.083042
C20	H40	1.082447
C20	C24	1.385833
C21	C22	1.383637
C22	H41	1.081393
C23	H42	1.081899
C23	C25	1.380067
C24	C25	1.382209
C24	H43	1.082077
C26	H44	1.092721
C26	H46	1.087356
C26	H45	1.092918
C27	H48	1.092672
C27	H49	1.087303
C27	H47	1.092570

Solvation input


CPCM Dielectric	-0.05496521Eh
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	-1269.07416269	Eh
Nuclear Repulsion	2422.12194818	Eh
Electronic Energy	-3691.19611087	Eh
One Electron Energy	-6545.95492035	Eh
Two Electron Energy	2854.75880948	Eh
Potential Energy	-2532.77003542	Eh
Kinetic Energy	1263.69587273	Eh
Virial Ratio	2.00425600
Dispersion correction	-0.023580751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.07099	3.95788	-1.11310
y	-20.13548	18.21358	-1.92189
z	6.23715	-6.97874	-0.74159
μ [Debye]			5.95163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07416269	Eh
Final Single Point Energy	-1269.09774344
CPCM Dielectric	-0.05496521	Eh
Nuclear Repulsion	2422.12194818	Eh
Dispersion correction	-0.023580751	Eh

Report data

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