lactofen_CONF80_gas

Title:	lactofen_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363349
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_CONF80_gas
Cl	-0.342287	3.030095	-1.984948
F	-5.133591	1.090495	-1.628376
F	-4.926098	-0.341586	-0.034578
F	-5.740714	1.603573	0.373154
O	2.365306	-2.021004	0.740891
O	0.308415	2.941574	0.892028
O	-0.053041	-4.491452	-0.025506
O	2.142490	-1.637043	-1.459978
O	-0.271181	-2.306716	0.424302
O	4.925318	-1.037377	-0.372959
O	6.005048	0.808587	-0.285292
N	4.990350	0.160173	-0.227168
C	2.543800	0.181028	0.017717
C	1.899375	-3.348401	0.578796
C	1.415788	2.218432	0.593216
C	3.749633	0.864128	0.045560
C	1.371065	0.864386	0.297052
C	2.628524	2.899050	0.622109
C	2.373262	-1.261549	-0.350676
C	-0.915988	2.435158	0.576698
C	3.794217	2.219064	0.347465
C	-3.441262	1.474711	-0.036781
C	2.206512	-4.099992	1.862514
C	-1.359617	2.430031	-0.740420
C	-1.737399	1.953973	1.583333
C	0.399590	-3.294523	0.312944
C	-2.622664	1.950695	-1.047297
C	-2.999235	1.478717	1.280764
C	-4.814543	0.955347	-0.340447
C	-1.457094	-4.632670	-0.279089
C	-2.257744	-4.771271	0.997498
H	2.396632	-3.834767	-0.265252
H	0.434100	0.321745	0.284910
H	2.647552	3.955120	0.853172
H	4.740253	2.739686	0.363715
H	1.704910	-3.649319	2.718578
H	3.279170	-4.091076	2.049684
H	1.886700	-5.136518	1.778981
H	-1.379122	1.960824	2.603914
H	-2.948311	1.958234	-2.077389
H	-3.629886	1.108124	2.077392
H	-1.535253	-5.534847	-0.883996
H	-1.813696	-3.791752	-0.875506
H	-3.303388	-4.954670	0.748940
H	-2.216150	-3.866195	1.600726
H	-1.907384	-5.610941	1.597472

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	1.715776
F2	C29	1.333723
F3	C29	1.337174
F4	C29	1.336868
O5	C14	1.416104
O5	C19	1.329795
O6	C15	1.355912
O6	C20	1.362003
O7	C30	1.433740
O7	C26	1.323655
O8	C19	1.193651
O9	C26	1.199207
O10	N12	1.208143
O11	N12	1.205583
N12	C16	1.452347
C13	C16	1.386158
C13	C17	1.385754
C13	C19	1.498608
C14	C23	1.518932
C14	C26	1.524118
C14	H32	1.093725
C15	C18	1.390972
C15	C17	1.386778
C16	C21	1.388879
C17	H33	1.082825
C18	C21	1.377189
C18	H34	1.081220
C20	C25	1.385485
C20	C24	1.389832
C21	H35	1.079952
C22	C27	1.384849
C22	C28	1.389723
C22	C29	1.499284
C23	H37	1.088902
C23	H36	1.089751
C23	H38	1.087954
C24	C27	1.385361
C25	H39	1.081663
C25	C28	1.381900
C27	H40	1.080367
C28	H41	1.081516
C30	H43	1.090881
C30	H42	1.089011
C30	C31	1.513250
C31	H45	1.088474
C31	H44	1.090315
C31	H46	1.089847

Total SCF energy

	Value	Units
Total Energy	-2074.24316598	Eh
Nuclear Repulsion	3380.34607987	Eh
Electronic Energy	-5454.58924586	Eh
One Electron Energy	-9574.12133235	Eh
Two Electron Energy	4119.53208649	Eh
Potential Energy	-4141.86870157	Eh
Kinetic Energy	2067.62553558	Eh
Virial Ratio	2.00320059
Dispersion correction	-0.024409845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55099	-14.78823	-1.23724
y	-33.20401	32.90238	-0.30163
z	15.89088	-14.52459	1.36629
μ [Debye]			4.74744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24316598	Eh
Final Single Point Energy	-2074.26757583
Nuclear Repulsion	3380.34607987	Eh
Dispersion correction	-0.024409845	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License