lactofen_CONF218_gas

Title:	lactofen_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363423
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF218_gas
Cl	-1.178325	3.968800	-1.945925
F	-5.734168	2.309600	-0.004148
F	-5.162092	0.250486	-0.226902
F	-5.328484	1.108859	1.737227
O	2.309087	-2.181880	0.627348
O	0.455042	2.962447	0.218890
O	-0.019120	-4.669404	-0.318010
O	2.146391	-1.840044	-1.585323
O	-0.318226	-2.511059	0.199752
O	4.914485	-1.364781	-0.255835
O	6.055030	0.335604	0.366723
N	5.019439	-0.206744	0.071956
C	2.574567	-0.002639	-0.141701
C	1.860210	-3.515628	0.462711
C	1.517897	2.128185	0.179285
C	3.803686	0.588582	0.109062
C	1.425783	0.773883	-0.110494
C	2.756248	2.716380	0.422295
C	2.364369	-1.447137	-0.478737
C	-0.820689	2.499772	0.280247
C	3.896707	1.946447	0.384481
C	-3.492089	1.765112	0.427606
C	2.082872	-4.241407	1.777989
C	-1.722810	2.948719	-0.677847
C	-1.257636	1.667996	1.300336
C	0.382644	-3.477784	0.092724
C	-3.057594	2.591423	-0.597513
C	-2.587678	1.295707	1.370922
C	-4.934692	1.358360	0.485945
C	-1.393984	-4.814219	-0.695567
C	-1.596409	-6.237360	-1.156631
H	2.417877	-4.014052	-0.335383
H	0.471176	0.304609	-0.312143
H	2.813632	3.775205	0.633935
H	4.860124	2.397794	0.569754
H	3.140532	-4.226940	2.037171
H	1.771452	-5.280551	1.690653
H	1.522769	-3.778398	2.590067
H	-0.557630	1.318827	2.048198
H	-3.744168	2.966636	-1.343494
H	-2.908911	0.649585	2.175451
H	-1.629248	-4.104016	-1.490751
H	-2.036810	-4.579027	0.155674
H	-1.386142	-6.951289	-0.360813
H	-0.961400	-6.475218	-2.009397
H	-2.632902	-6.375662	-1.463774

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.716115
F2	C29	1.335743
F3	C29	1.336879
F4	C29	1.335301
O5	C14	1.416856
O5	C19	1.329033
O6	C15	1.351748
O6	C20	1.358426
O7	C26	1.322904
O7	C30	1.433099
O8	C19	1.194329
O9	C26	1.198846
O10	N12	1.208103
O11	N12	1.205603
N12	C16	1.453264
C13	C17	1.386962
C13	C16	1.386780
C13	C19	1.498116
C14	C26	1.523655
C14	C23	1.518647
C14	H32	1.093788
C15	C17	1.388017
C15	C18	1.392315
C16	C21	1.388635
C17	H33	1.082661
C18	C21	1.376544
C18	H34	1.081293
C20	C25	1.386851
C20	C24	1.390439
C21	H35	1.079913
C22	C28	1.388577
C22	C29	1.499985
C22	C27	1.386523
C23	H36	1.089050
C23	H38	1.089754
C23	H37	1.088315
C24	C27	1.384111
C25	C28	1.382965
C25	H39	1.082231
C27	H40	1.081044
C28	H41	1.080709
C30	C31	1.509598
C30	H42	1.091813
C30	H43	1.092315
C31	H44	1.089602
C31	H45	1.089506
C31	H46	1.089854

Total SCF energy

	Value	Units
Total Energy	-2074.24352829	Eh
Nuclear Repulsion	3305.45696111	Eh
Electronic Energy	-5379.70048940	Eh
One Electron Energy	-9424.13823883	Eh
Two Electron Energy	4044.43774943	Eh
Potential Energy	-4141.85419575	Eh
Kinetic Energy	2067.61066745	Eh
Virial Ratio	2.00320798
Dispersion correction	-0.023101528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.12146	-18.99401	-0.87256
y	-41.26640	40.82227	-0.44413
z	5.62560	-4.66894	0.95666
μ [Debye]			3.47939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24352829	Eh
Final Single Point Energy	-2074.26662982
Nuclear Repulsion	3305.45696111	Eh
Dispersion correction	-0.023101528	Eh

Report data

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