lactofen_CONF221_gas

Title:	lactofen_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363420
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_CONF221_gas
Cl	-1.256176	1.899384	2.826566
F	-5.394787	1.474739	-1.864768
F	-5.073089	-0.293328	-0.681465
F	-5.824993	1.496451	0.243959
O	2.673235	-2.245084	0.152709
O	0.283715	2.694914	0.482746
O	0.173452	-2.921300	0.209393
O	1.987442	-1.814239	-1.940729
O	0.540886	-5.013105	-0.501339
O	4.925498	-1.110671	-1.192453
O	6.014059	0.636876	-0.609143
N	4.992334	0.018463	-0.769234
C	2.544249	-0.015167	-0.494725
C	2.427736	-3.633914	-0.026840
C	1.391271	1.987805	0.160084
C	3.742272	0.681106	-0.435598
C	1.363541	0.646682	-0.193634
C	2.597819	2.678220	0.220609
C	2.406031	-1.457933	-0.879766
C	-0.956304	2.230180	0.173924
C	3.771216	2.021861	-0.075845
C	-3.563750	1.474084	-0.389311
C	3.013695	-4.357539	1.172379
C	-1.818157	1.876236	1.205904
C	-1.393739	2.171441	-1.139801
C	0.941391	-3.939017	-0.153415
C	-3.124220	1.512885	0.925795
C	-2.693407	1.790386	-1.423592
C	-4.971496	1.042019	-0.676647
C	-1.244041	-3.098724	0.117557
C	-1.893262	-1.769735	0.418547
H	2.907294	-3.989054	-0.943121
H	0.431032	0.099144	-0.224486
H	2.605825	3.723245	0.497827
H	4.711205	2.552041	-0.037559
H	4.085824	-4.176919	1.232739
H	2.853880	-5.428791	1.068984
H	2.554403	-4.026970	2.103663
H	-0.718182	2.443044	-1.940457
H	-3.784343	1.261081	1.744587
H	-3.019703	1.760060	-2.453415
H	-1.562104	-3.863697	0.829563
H	-1.509784	-3.449635	-0.881294
H	-1.612883	-1.397360	1.404054
H	-2.976920	-1.876883	0.396322
H	-1.628382	-1.017951	-0.326194

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	1.715489
F2	C29	1.333437
F3	C29	1.339215
F4	C29	1.335096
O5	C14	1.421744
O5	C19	1.325522
O6	C20	1.359778
O6	C15	1.353068
O7	C30	1.431503
O7	C26	1.325559
O8	C19	1.194911
O9	C26	1.197965
O10	N12	1.207694
O11	N12	1.204984
N12	C16	1.453638
C13	C16	1.386921
C13	C17	1.386640
C13	C19	1.499645
C14	C23	1.518258
C14	H32	1.093467
C14	C26	1.522606
C15	C18	1.391436
C15	C17	1.387262
C16	C21	1.388483
C17	H33	1.081815
C18	C21	1.376791
C18	H34	1.081199
C20	C24	1.390342
C20	C25	1.385883
C21	H35	1.079878
C22	C28	1.388265
C22	C27	1.387154
C22	C29	1.500330
C23	H37	1.088031
C23	H36	1.088911
C23	H38	1.089732
C24	C27	1.384300
C25	C28	1.383791
C25	H39	1.082218
C27	H40	1.081475
C28	H41	1.080705
C30	H43	1.091541
C30	C31	1.509402
C30	H42	1.092383
C31	H44	1.090183
C31	H45	1.089169
C31	H46	1.090862

Total SCF energy

	Value	Units
Total Energy	-2074.24135434	Eh
Nuclear Repulsion	3412.91919095	Eh
Electronic Energy	-5487.16054529	Eh
One Electron Energy	-9637.90596159	Eh
Two Electron Energy	4150.74541630	Eh
Potential Energy	-4141.85795406	Eh
Kinetic Energy	2067.61659972	Eh
Virial Ratio	2.00320405
Dispersion correction	-0.027650440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.85248	-20.78059	-0.92811
y	-20.76315	22.18079	1.41764
z	1.12909	-0.22443	0.90466
μ [Debye]			4.88231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24135434	Eh
Final Single Point Energy	-2074.26900478
Nuclear Repulsion	3412.91919095	Eh
Dispersion correction	-0.027650440	Eh

Report data

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