lactofen_CONF116_gas

Title:	lactofen_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363473
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_CONF116_gas
Cl	-0.608522	2.406293	-2.146631
F	-4.778394	-0.456937	1.098817
F	-5.557087	1.537621	1.270833
F	-5.276729	0.656032	-0.675105
O	2.216492	-2.117815	0.773015
O	0.461588	2.895093	0.563538
O	-0.056290	-4.558821	-0.405828
O	2.450220	-1.868014	-1.444740
O	-0.325715	-2.364348	-0.035130
O	5.035390	-1.267884	-0.065513
O	6.118022	0.552056	-0.384452
N	5.104713	-0.066699	-0.176022
C	2.653354	0.024000	-0.023622
C	1.740967	-3.439909	0.590582
C	1.552362	2.120962	0.352557
C	3.871368	0.684899	-0.028957
C	1.487715	0.746178	0.177918
C	2.777475	2.780994	0.335231
C	2.474979	-1.429926	-0.334036
C	-0.780875	2.338110	0.537116
C	3.935772	2.060329	0.146496
C	-3.352816	1.310110	0.517590
C	1.738563	-4.114950	1.951320
C	-1.419099	2.081663	-0.670169
C	-1.428298	2.068775	1.732042
C	0.335896	-3.363949	0.005362
C	-2.706745	1.568081	-0.680052
C	-2.712130	1.559571	1.725322
C	-4.747361	0.759237	0.544476
C	-1.364538	-4.680217	-0.980879
C	-1.390389	-4.240580	-2.428299
H	2.387259	-3.991926	-0.097495
H	0.541865	0.218976	0.187719
H	2.812494	3.852683	0.474456
H	4.891442	2.563555	0.141588
H	2.746002	-4.121033	2.364725
H	1.405436	-5.146784	1.859482
H	1.082170	-3.598963	2.651524
H	-0.918467	2.271131	2.664371
H	-3.186326	1.378211	-1.629568
H	-3.207431	1.359163	2.665711
H	-2.088190	-4.119936	-0.386709
H	-1.602306	-5.739558	-0.893748
H	-2.376924	-4.440080	-2.847751
H	-0.658736	-4.788785	-3.020965
H	-1.192621	-3.175381	-2.530914

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	1.715331
F2	C29	1.336913
F3	C29	1.337585
F4	C29	1.333514
O5	C14	1.416806
O5	C19	1.328747
O6	C15	1.354097
O6	C20	1.361853
O7	C26	1.323105
O7	C30	1.434201
O8	C19	1.194235
O9	C26	1.199404
O10	N12	1.208248
O11	N12	1.205444
N12	C16	1.451781
C13	C17	1.385956
C13	C16	1.385776
C13	C19	1.497356
C14	C26	1.523967
C14	C23	1.518978
C14	H32	1.093557
C15	C18	1.391706
C15	C17	1.387339
C16	C21	1.388070
C17	H33	1.082899
C18	H34	1.081262
C18	C21	1.377182
C20	C25	1.385477
C20	C24	1.389472
C21	H35	1.080077
C22	C29	1.499647
C22	C27	1.385028
C22	C28	1.389722
C23	H36	1.088978
C23	H38	1.089670
C23	H37	1.088159
C24	C27	1.386325
C25	C28	1.381144
C25	H39	1.081718
C27	H40	1.080569
C28	H41	1.081581
C30	H43	1.089187
C30	C31	1.512935
C30	H42	1.091158
C31	H44	1.090409
C31	H46	1.088251
C31	H45	1.089540

Total SCF energy

	Value	Units
Total Energy	-2074.24368769	Eh
Nuclear Repulsion	3389.88451760	Eh
Electronic Energy	-5464.12820529	Eh
One Electron Energy	-9593.19845458	Eh
Two Electron Energy	4129.07024929	Eh
Potential Energy	-4141.86416886	Eh
Kinetic Energy	2067.62048117	Eh
Virial Ratio	2.00320330
Dispersion correction	-0.024420385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26214	-16.52974	-1.26760
y	-29.35382	29.25810	-0.09572
z	3.21419	-2.17971	1.03449
μ [Debye]			4.16587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24368769	Eh
Final Single Point Energy	-2074.26810807
Nuclear Repulsion	3389.8845176	Eh
Dispersion correction	-0.024420385	Eh

Report data

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