lactofen_CONF60_gas

Title:	lactofen_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363358
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_CONF60_gas
Cl	-0.534567	2.534697	2.616825
F	-5.474792	1.620208	1.015125
F	-5.479221	1.618970	-1.139740
F	-4.731780	-0.083884	-0.060876
O	1.973035	-1.838742	0.404184
O	0.464529	3.313697	-0.028090
O	-0.741330	-4.019547	-0.248030
O	1.998535	-1.603544	-1.829385
O	-0.641699	-1.790274	-0.101887
O	4.721761	-1.205331	-0.519884
O	5.980313	0.525298	-0.490837
N	4.901065	-0.011400	-0.469801
C	2.458689	0.271546	-0.444107
C	1.345351	-3.103203	0.299771
C	1.505571	2.452514	-0.133701
C	3.723509	0.832879	-0.368593
C	1.344249	1.087317	-0.318817
C	2.778710	3.011441	-0.061505
C	2.164756	-1.170969	-0.728860
C	-0.805042	2.819184	-0.042878
C	3.884904	2.199564	-0.177899
C	-3.398362	1.843807	-0.063677
C	1.503426	-3.804397	1.638098
C	-1.409175	2.421681	1.144958
C	-1.502212	2.732108	-1.234572
C	-0.120784	-2.868843	-0.046752
C	-2.704975	1.937170	1.135368
C	-2.798305	2.245472	-1.248554
C	-4.778058	1.252899	-0.064403
C	-2.139572	-3.972205	-0.562395
C	-2.626800	-5.393250	-0.706082
H	1.805713	-3.703402	-0.490745
H	0.361573	0.636683	-0.370204
H	2.891124	4.076285	0.088886
H	4.875923	2.624595	-0.117763
H	1.035570	-3.238169	2.443106
H	2.560397	-3.922106	1.871669
H	1.052759	-4.793825	1.602783
H	-1.022869	3.047339	-2.151790
H	-3.157598	1.633059	2.069046
H	-3.326709	2.181897	-2.188877
H	-2.285462	-3.408033	-1.485921
H	-2.678189	-3.447491	0.229572
H	-2.497229	-5.956767	0.217416
H	-2.104326	-5.917475	-1.505539
H	-3.689224	-5.389435	-0.948154

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	1.715839
F2	C29	1.336314
F3	C29	1.334911
F4	C29	1.337588
O5	C14	1.415539
O5	C19	1.329085
O6	C15	1.355197
O6	C20	1.362561
O7	C26	1.322766
O7	C30	1.433927
O8	C19	1.194113
O9	C26	1.199043
O10	N12	1.208358
O11	N12	1.205514
N12	C16	1.452477
C13	C16	1.385845
C13	C17	1.386779
C13	C19	1.499443
C14	C26	1.524649
C14	C23	1.519138
C14	H32	1.094115
C15	C18	1.392298
C15	C17	1.387103
C16	C21	1.389331
C17	H33	1.082296
C18	H34	1.081271
C18	C21	1.377083
C20	C24	1.390662
C20	C25	1.383388
C21	H35	1.079994
C22	C28	1.387565
C22	C27	1.388240
C22	C29	1.500911
C23	H37	1.088852
C23	H36	1.089744
C23	H38	1.087803
C24	C27	1.383452
C25	C28	1.384510
C25	H39	1.081864
C27	H40	1.081252
C28	H41	1.080491
C30	H42	1.092005
C30	C31	1.509108
C30	H43	1.092083
C31	H46	1.089660
C31	H45	1.089460
C31	H44	1.089582

Total SCF energy

	Value	Units
Total Energy	-2074.24403190	Eh
Nuclear Repulsion	3386.62224664	Eh
Electronic Energy	-5460.86627854	Eh
One Electron Energy	-9586.68765277	Eh
Two Electron Energy	4125.82137423	Eh
Potential Energy	-4141.84660744	Eh
Kinetic Energy	2067.60257554	Eh
Virial Ratio	2.00321215
Dispersion correction	-0.024230596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.84739	-12.22050	-1.37311
y	-32.06535	32.05086	-0.01449
z	-4.36038	4.75385	0.39347
μ [Debye]			3.63083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2440319	Eh
Final Single Point Energy	-2074.2682625
Nuclear Repulsion	3386.62224664	Eh
Dispersion correction	-0.024230596	Eh

Report data

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