lactofen_CONF62_gas

Title:	lactofen_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363357
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_CONF62_gas
Cl	-0.559091	2.417414	-2.406340
F	-5.526444	1.117641	0.943547
F	-5.124175	0.344282	-1.025422
F	-4.489239	-0.748729	0.718181
O	2.136350	-1.858588	0.988906
O	0.372383	3.080434	0.310602
O	-0.255776	-4.282636	0.008014
O	2.552210	-1.772840	-1.217092
O	-0.347682	-2.045968	0.034738
O	5.037418	-1.027821	0.273870
O	6.114284	0.780731	-0.121253
N	5.098226	0.161920	0.072594
C	2.641607	0.219350	0.072828
C	1.617497	-3.171297	0.872064
C	1.491313	2.319809	0.223069
C	3.848172	0.900396	0.086407
C	1.457869	0.934823	0.153208
C	2.704932	2.999809	0.221099
C	2.488468	-1.254928	-0.143597
C	-0.840499	2.461023	0.268411
C	3.882164	2.286644	0.156108
C	-3.305763	1.203651	0.201847
C	1.571021	-3.770680	2.267104
C	-1.404305	2.098064	-0.948446
C	-1.516872	2.202208	1.449233
C	0.227774	-3.075690	0.251656
C	-2.638130	1.468254	-0.982269
C	-2.749381	1.578548	1.418876
C	-4.617697	0.479194	0.200931
C	-1.563028	-4.377949	-0.575444
C	-2.669800	-4.169603	0.436075
H	2.252190	-3.784180	0.225383
H	0.522002	0.391413	0.148755
H	2.717503	4.079595	0.276081
H	4.829561	2.805139	0.165828
H	2.572921	-3.794900	2.692585
H	1.195970	-4.790991	2.228056
H	0.930438	-3.190192	2.930412
H	-1.066763	2.491948	2.389312
H	-3.055424	1.186120	-1.938155
H	-3.265609	1.379673	2.348245
H	-1.600329	-5.385741	-0.985870
H	-1.651127	-3.671511	-1.402371
H	-2.708774	-3.142659	0.792742
H	-2.555891	-4.836374	1.290255
H	-3.628851	-4.392665	-0.031374

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	1.715175
F2	C29	1.336007
F3	C29	1.333665
F4	C29	1.338598
O5	C14	1.416356
O5	C19	1.330773
O6	C15	1.355809
O6	C20	1.362546
O7	C26	1.322838
O7	C30	1.434718
O8	C19	1.193603
O9	C26	1.199388
O10	N12	1.208178
O11	N12	1.205354
N12	C16	1.451955
C13	C16	1.385571
C13	C17	1.385496
C13	C19	1.497928
C14	C26	1.524919
C14	C23	1.519064
C14	H32	1.093918
C15	C18	1.391142
C15	C17	1.387150
C16	C21	1.388415
C17	H33	1.082202
C18	H34	1.081258
C18	C21	1.377934
C20	C25	1.385210
C20	C24	1.389373
C21	H35	1.080043
C22	C29	1.498669
C22	C27	1.384875
C22	C28	1.389701
C23	H36	1.088772
C23	H38	1.089629
C23	H37	1.087760
C24	C27	1.385687
C25	C28	1.381648
C25	H39	1.081802
C27	H40	1.080487
C28	H41	1.081559
C30	H43	1.091157
C30	H42	1.088800
C30	C31	1.513778
C31	H45	1.089579
C31	H44	1.087816
C31	H46	1.089974

Total SCF energy

	Value	Units
Total Energy	-2074.24315111	Eh
Nuclear Repulsion	3424.16665699	Eh
Electronic Energy	-5498.40980810	Eh
One Electron Energy	-9661.72349027	Eh
Two Electron Energy	4163.31368217	Eh
Potential Energy	-4141.86790166	Eh
Kinetic Energy	2067.62475055	Eh
Virial Ratio	2.00320097
Dispersion correction	-0.025307254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.44084	-11.99255	-1.55171
y	-26.67577	26.65584	-0.01993
z	12.84542	-11.71663	1.12879
μ [Debye]			4.87757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24315111	Eh
Final Single Point Energy	-2074.26845837
Nuclear Repulsion	3424.16665699	Eh
Dispersion correction	-0.025307254	Eh

Report data

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