lactofen_CONF249_gas

Title:	lactofen_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363409
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_CONF249_gas
Cl	-0.574694	2.586051	-1.972224
F	-5.242589	0.524187	-0.986493
F	-4.647476	-0.926273	0.487837
F	-5.619135	0.888416	1.103557
O	2.427767	-2.261264	0.512023
O	0.358040	2.725704	0.828366
O	-0.134499	-2.533491	0.262273
O	2.117593	-1.762029	-1.651668
O	0.009100	-4.594333	-0.612663
O	4.954081	-1.228790	-0.593564
O	6.057339	0.591103	-0.357355
N	5.033383	-0.044897	-0.365404
C	2.588883	-0.021681	-0.111398
C	1.986605	-3.593137	0.278057
C	1.464759	2.005993	0.515920
C	3.796094	0.656734	-0.069250
C	1.420733	0.659377	0.191062
C	2.679577	2.683409	0.552266
C	2.402546	-1.447564	-0.534472
C	-0.869819	2.159640	0.668321
C	3.843060	2.005015	0.262160
C	-3.392980	1.045940	0.375504
C	2.229028	-4.382016	1.551552
C	-1.439759	2.042621	-0.594614
C	-1.570031	1.724802	1.782241
C	0.511710	-3.635361	-0.101885
C	-2.699583	1.483448	-0.741709
C	-2.830745	1.175290	1.640162
C	-4.734509	0.388203	0.238167
C	-1.519555	-2.415481	-0.084619
C	-1.701911	-1.954189	-1.513860
H	2.543890	-4.040837	-0.548767
H	0.483348	0.120403	0.170011
H	2.703752	3.734459	0.804538
H	4.790721	2.522348	0.289048
H	3.289595	-4.379611	1.799038
H	1.915857	-5.414603	1.409700
H	1.676669	-3.963868	2.392671
H	-1.119467	1.826388	2.760383
H	-3.119521	1.396999	-1.733748
H	-3.364803	0.843426	2.520251
H	-1.914601	-1.679270	0.614169
H	-2.034762	-3.360893	0.091118
H	-1.168455	-1.022935	-1.706679
H	-2.761857	-1.781178	-1.702297
H	-1.353587	-2.699912	-2.226105

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	1.715069
F2	C29	1.332827
F3	C29	1.340805
F4	C29	1.334794
O5	C14	1.422410
O5	C19	1.325857
O6	C15	1.356626
O6	C20	1.361499
O7	C30	1.432704
O7	C26	1.328275
O8	C19	1.195079
O9	C26	1.197138
O10	N12	1.208283
O11	N12	1.205424
N12	C16	1.452886
C13	C16	1.385418
C13	C17	1.385603
C13	C19	1.498951
C14	C23	1.517527
C14	C26	1.523632
C14	H32	1.092996
C15	C18	1.391401
C15	C17	1.385946
C16	C21	1.389208
C17	H33	1.081493
C18	C21	1.377706
C18	H34	1.081171
C20	C25	1.385712
C20	C24	1.390514
C21	H35	1.080008
C22	C27	1.385777
C22	C28	1.390036
C22	C29	1.500393
C23	H36	1.089063
C23	H38	1.089692
C23	H37	1.088317
C24	C27	1.386170
C25	C28	1.382588
C25	H39	1.081707
C27	H40	1.080723
C28	H41	1.081623
C30	H43	1.090929
C30	H42	1.089207
C30	C31	1.512869
C31	H46	1.088451
C31	H45	1.090379
C31	H44	1.090407

Total SCF energy

	Value	Units
Total Energy	-2074.24044684	Eh
Nuclear Repulsion	3486.84933428	Eh
Electronic Energy	-5561.08978112	Eh
One Electron Energy	-9785.77976901	Eh
Two Electron Energy	4224.68998788	Eh
Potential Energy	-4141.85411507	Eh
Kinetic Energy	2067.61366823	Eh
Virial Ratio	2.00320504
Dispersion correction	-0.029418792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.17898	-16.31981	-1.14084
y	-19.63344	21.00312	1.36968
z	7.40117	-5.79293	1.60824
μ [Debye]			6.10241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24044684	Eh
Final Single Point Energy	-2074.26986563
Nuclear Repulsion	3486.84933428	Eh
Dispersion correction	-0.029418792	Eh

Report data

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