lactofen_CONF48_gas

Title:	lactofen_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363364
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_CONF48_gas
Cl	-0.210459	2.583615	2.403464
F	-5.601576	1.774180	-0.627797
F	-4.692037	-0.073057	-0.014355
F	-5.215344	1.402597	1.459438
O	1.853875	-1.752435	0.558069
O	0.474684	3.329741	-0.365023
O	-0.647789	-4.118676	-0.280209
O	2.138359	-1.743220	-1.670005
O	-0.690091	-1.882013	-0.266052
O	4.717619	-1.219191	-0.179569
O	5.987023	0.493079	-0.373988
N	4.904160	-0.032016	-0.304838
C	2.465816	0.259047	-0.433614
C	1.279748	-3.046226	0.507625
C	1.516624	2.461788	-0.362515
C	3.730418	0.821811	-0.358487
C	1.353475	1.085791	-0.433021
C	2.788860	3.022155	-0.304085
C	2.182400	-1.202419	-0.606050
C	-0.787183	2.838827	-0.212728
C	3.893880	2.199711	-0.302140
C	-3.361203	1.851644	0.082621
C	1.257796	-3.590955	1.925622
C	-1.246129	2.449210	1.041251
C	-1.624345	2.746792	-1.311069
C	-0.126311	-2.921009	-0.067048
C	-2.530027	1.953286	1.188602
C	-2.910919	2.257710	-1.166180
C	-4.724846	1.241577	0.227698
C	-1.982354	-4.175594	-0.800986
C	-2.360210	-5.629804	-0.942014
H	1.868834	-3.706941	-0.135154
H	0.370323	0.635665	-0.490306
H	2.901762	4.096077	-0.249918
H	4.884684	2.625542	-0.244517
H	2.271235	-3.635264	2.321467
H	0.846415	-4.598100	1.936683
H	0.658764	-2.963383	2.585048
H	-1.258721	3.057622	-2.280533
H	-2.863524	1.649777	2.170931
H	-3.549826	2.189479	-2.035413
H	-2.018786	-3.662162	-1.764026
H	-2.663961	-3.653614	-0.125869
H	-2.336062	-6.145333	0.017596
H	-1.696184	-6.151705	-1.630148
H	-3.373754	-5.704300	-1.335252

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	1.716479
F2	C29	1.335737
F3	C29	1.337134
F4	C29	1.335552
O5	C14	1.416355
O5	C19	1.328766
O6	C15	1.356093
O6	C20	1.362534
O7	C26	1.323549
O7	C30	1.433706
O8	C19	1.194322
O9	C26	1.198734
O10	N12	1.208253
O11	N12	1.205445
N12	C16	1.452436
C13	C16	1.386205
C13	C17	1.385932
C13	C19	1.498647
C14	C26	1.524116
C14	C23	1.519186
C14	H32	1.093952
C15	C17	1.387428
C15	C18	1.391406
C16	C21	1.388706
C17	H33	1.082812
C18	C21	1.377493
C18	H34	1.081198
C20	C24	1.391005
C20	C25	1.384075
C21	H35	1.079975
C22	C27	1.387220
C22	C28	1.388218
C22	C29	1.500917
C23	H36	1.088905
C23	H38	1.089738
C23	H37	1.087979
C24	C27	1.384213
C25	C28	1.384004
C25	H39	1.081738
C27	H40	1.080883
C28	H41	1.080936
C30	H42	1.091964
C30	C31	1.509103
C30	H43	1.092169
C31	H46	1.089705
C31	H45	1.089422
C31	H44	1.089589

Total SCF energy

	Value	Units
Total Energy	-2074.24426022	Eh
Nuclear Repulsion	3390.37505566	Eh
Electronic Energy	-5464.61931588	Eh
One Electron Energy	-9594.20333053	Eh
Two Electron Energy	4129.58401465	Eh
Potential Energy	-4141.84714596	Eh
Kinetic Energy	2067.60288573	Eh
Virial Ratio	2.00321211
Dispersion correction	-0.024242987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.99726	-11.40746	-1.41020
y	-32.31423	32.38394	0.06971
z	-5.77155	6.03050	0.25895
μ [Debye]			3.64868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24426022	Eh
Final Single Point Energy	-2074.26850321
Nuclear Repulsion	3390.37505566	Eh
Dispersion correction	-0.024242987	Eh

Report data

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