flumorph_Z_CONF1_water

Title:	flumorph_Z_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399150
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_CONF1_water
F	-6.664747	0.653276	0.162384
O	3.379694	-1.591906	1.958824
O	0.776442	-2.804450	-1.961984
O	2.911430	1.643461	-1.666421
O	2.758055	3.268825	0.323099
N	1.348926	-2.453843	0.193974
C	1.049427	-2.130126	1.578735
C	2.731670	-2.857702	-0.006819
C	2.052688	-1.130165	2.119777
C	3.663024	-1.822575	0.594198
C	0.488511	-2.399378	-0.832750
C	-1.244473	-0.621977	-0.339185
C	-0.891955	-1.888693	-0.604479
C	-0.247256	0.456930	-0.183355
C	-2.673598	-0.272956	-0.182293
C	0.830440	0.560956	-1.071510
C	-0.330644	1.351895	0.872457
C	1.825595	1.499272	-0.876714
C	-3.562548	-1.153239	0.436294
C	-3.169899	0.938440	-0.666353
C	1.743558	2.389066	0.213093
C	0.658398	2.310758	1.070482
C	-4.909435	-0.850810	0.553127
C	-4.514530	1.257104	-0.560302
C	-5.362274	0.351971	0.048257
C	3.072974	0.738449	-2.743260
C	2.726493	4.193264	1.394757
H	1.096818	-3.050153	2.170060
H	0.042830	-1.733086	1.676310
H	2.944071	-2.960144	-1.067742
H	2.898079	-3.832768	0.461536
H	1.923155	-0.161138	1.622871
H	1.880635	-0.987579	3.187289
H	4.691892	-2.177714	0.527118
H	3.588635	-0.886432	0.023855
H	-1.662563	-2.629123	-0.792257
H	0.870942	-0.093363	-1.931253
H	-1.154859	1.300309	1.571733
H	-3.199633	-2.084334	0.851363
H	-2.504204	1.642263	-1.148674
H	0.570749	2.984278	1.911919
H	-5.591320	-1.535496	1.039909
H	-4.893692	2.193074	-0.948380
H	4.020794	0.986661	-3.214803
H	2.275776	0.839387	-3.484029
H	3.110018	-0.300197	-2.402542
H	1.851380	4.845580	1.344880
H	3.622380	4.802204	1.301020
H	2.742222	3.691513	2.365337

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	1.341732
O2	C9	1.414233
O2	C10	1.412688
O3	C11	1.233757
O4	C26	1.415883
O4	C18	1.350357
O5	C21	1.347324
O5	C27	1.415639
N6	C7	1.453291
N6	C8	1.454442
N6	C11	1.340687
C7	C9	1.516305
C7	H28	1.094697
C7	H29	1.086462
C8	H30	1.086815
C8	H31	1.094441
C8	C10	1.516618
C9	H32	1.096680
C9	H33	1.090649
C10	H34	1.090501
C10	H35	1.098721
C11	C13	1.489494
C12	C15	1.479469
C12	C13	1.341350
C12	C14	1.477418
C13	H36	1.085050
C14	C17	1.386598
C14	C16	1.400382
C15	C19	1.395629
C15	C20	1.395747
C16	H37	1.081171
C16	C18	1.381563
C17	C22	1.391703
C17	H38	1.082118
C18	C21	1.409306
C19	H39	1.082094
C19	C23	1.385358
C20	H40	1.082197
C20	C24	1.385939
C21	C22	1.385215
C22	H41	1.081355
C23	C25	1.380811
C23	H42	1.081998
C24	C25	1.381405
C24	H43	1.081854
C26	H44	1.087348
C26	H45	1.092910
C26	H46	1.093731
C27	H49	1.092715
C27	H47	1.092624
C27	H48	1.087294

Solvation input


CPCM Dielectric	-0.04732225Eh
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	-1269.07345841	Eh
Nuclear Repulsion	2556.36981024	Eh
Electronic Energy	-3825.44326865	Eh
One Electron Energy	-6813.50014053	Eh
Two Electron Energy	2988.05687188	Eh
Potential Energy	-2532.77231979	Eh
Kinetic Energy	1263.69886138	Eh
Virial Ratio	2.00425307
Dispersion correction	-0.028905773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.48679	-24.39571	0.09109
y	0.28507	0.49740	0.78247
z	4.62861	-2.78168	1.84694
μ [Debye]			5.10371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07345841	Eh
Final Single Point Energy	-1269.10236418
CPCM Dielectric	-0.04732225	Eh
Nuclear Repulsion	2556.36981024	Eh
Dispersion correction	-0.028905773	Eh

Report data

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