lactofen_CONF142_gas

Title:	lactofen_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363459
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_CONF142_gas
Cl	-1.609103	3.394623	-2.390560
F	-4.950157	0.057998	1.591642
F	-5.305005	2.139233	1.992095
F	-5.725118	1.338276	0.041926
O	2.132198	-2.128668	0.887001
O	0.367297	2.754128	-0.391793
O	0.249995	-4.807986	-0.448004
O	2.799019	-2.109616	-1.255735
O	-0.179096	-2.607932	-0.377904
O	4.999659	-1.271156	0.619994
O	6.091609	0.567784	0.521899
N	5.074148	-0.075393	0.465931
C	2.667039	-0.068371	-0.044099
C	1.748877	-3.488194	0.770762
C	1.479872	2.012278	-0.176652
C	3.833869	0.638090	0.208752
C	1.483369	0.625192	-0.238816
C	2.655595	2.714238	0.063397
C	2.591205	-1.554406	-0.219465
C	-0.865343	2.309552	-0.042174
C	3.834090	2.024275	0.252709
C	-3.464868	1.608110	0.643413
C	1.478148	-4.004112	2.173158
C	-1.919573	2.597548	-0.902041
C	-1.118233	1.655577	1.156664
C	0.498106	-3.557156	-0.096979
C	-3.216714	2.257127	-0.555010
C	-2.410188	1.302911	1.495055
C	-4.866944	1.282431	1.061949
C	-0.905710	-5.066516	-1.257661
C	-0.649323	-4.780237	-2.721034
H	2.544121	-4.075624	0.303573
H	0.575759	0.072472	-0.449625
H	2.637524	3.794579	0.102708
H	4.750724	2.560606	0.449005
H	1.198907	-5.055228	2.140874
H	0.675347	-3.446327	2.654564
H	2.375822	-3.911230	2.782552
H	-0.304664	1.428691	1.833122
H	-4.018090	2.498889	-1.238573
H	-2.585469	0.793802	2.432912
H	-1.757150	-4.492306	-0.888836
H	-1.116314	-6.123614	-1.101315
H	-0.471894	-3.721593	-2.900275
H	-1.521869	-5.076451	-3.304067
H	0.206399	-5.344009	-3.090890

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	1.716802
F2	C29	1.336688
F3	C29	1.338349
F4	C29	1.334177
O5	C14	1.417306
O5	C19	1.328432
O6	C15	1.354419
O6	C20	1.356202
O7	C30	1.434586
O7	C26	1.322631
O8	C19	1.193859
O9	C26	1.199395
O10	N12	1.207946
O11	N12	1.205005
N12	C16	1.453785
C13	C17	1.385648
C13	C16	1.387268
C13	C19	1.498267
C14	C23	1.518611
C14	C26	1.523863
C14	H32	1.093505
C15	C17	1.388483
C15	C18	1.390214
C16	C21	1.386882
C17	H33	1.083372
C18	H34	1.081207
C18	C21	1.378673
C20	C24	1.390580
C20	C25	1.388830
C21	H35	1.080000
C22	C29	1.499018
C22	C28	1.389529
C22	C27	1.385287
C23	H38	1.088948
C23	H37	1.089663
C23	H36	1.088055
C24	C27	1.385241
C25	C28	1.381314
C25	H39	1.082112
C27	H40	1.080699
C28	H41	1.081430
C30	H43	1.089153
C30	C31	1.512994
C30	H42	1.091192
C31	H44	1.088272
C31	H46	1.089446
C31	H45	1.090416

Total SCF energy

	Value	Units
Total Energy	-2074.24296942	Eh
Nuclear Repulsion	3315.58672583	Eh
Electronic Energy	-5389.82969525	Eh
One Electron Energy	-9444.30768662	Eh
Two Electron Energy	4054.47799137	Eh
Potential Energy	-4141.85497018	Eh
Kinetic Energy	2067.61200076	Eh
Virial Ratio	2.00320707
Dispersion correction	-0.023431528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98382	-20.88830	-0.90448
y	-35.87478	35.52203	-0.35275
z	-0.45875	1.05314	0.59439
μ [Debye]			2.89343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24296942	Eh
Final Single Point Energy	-2074.26640095
Nuclear Repulsion	3315.58672583	Eh
Dispersion correction	-0.023431528	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License