lactofen_CONF202_gas

Title:	lactofen_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363431
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_CONF202_gas
Cl	-1.277109	3.857707	-2.042793
F	-5.649704	1.649764	-0.310132
F	-5.015143	0.048197	0.984053
F	-5.396782	1.997821	1.798328
O	2.188820	-2.148314	0.614640
O	0.466157	2.969989	0.087779
O	-0.080818	-4.626764	-0.494470
O	2.375376	-1.845159	-1.601986
O	-0.359176	-2.431330	-0.153208
O	4.931614	-1.373259	0.015150
O	6.078051	0.387467	0.421634
N	5.040837	-0.184042	0.197033
C	2.609002	0.010689	-0.136240
C	1.741804	-3.477127	0.413859
C	1.536200	2.143462	0.105960
C	3.826113	0.612055	0.146955
C	1.457547	0.783057	-0.158696
C	2.762843	2.742477	0.376155
C	2.424920	-1.435888	-0.481630
C	-0.799928	2.499229	0.229258
C	3.906412	1.975825	0.394244
C	-3.449719	1.735154	0.527157
C	1.811812	-4.190947	1.752928
C	-1.749444	2.892585	-0.704906
C	-1.178273	1.707771	1.305789
C	0.314882	-3.421930	-0.117575
C	-3.076179	2.521709	-0.549340
C	-2.496233	1.322565	1.451362
C	-4.884297	1.355976	0.742501
C	-1.417420	-4.765593	-0.992600
C	-1.627132	-6.219039	-1.341325
H	2.375072	-3.992785	-0.313919
H	0.511150	0.308219	-0.385860
H	2.808960	3.805094	0.570464
H	4.861068	2.433282	0.607529
H	1.503371	-5.228561	1.643034
H	1.170495	-3.715048	2.494450
H	2.834926	-4.180635	2.125767
H	-0.439624	1.398809	2.033951
H	-3.798713	2.849019	-1.283184
H	-2.773191	0.704120	2.294137
H	-1.548770	-4.124926	-1.866949
H	-2.129429	-4.435077	-0.233113
H	-0.932135	-6.550253	-2.112225
H	-2.638768	-6.359147	-1.721326
H	-1.506048	-6.862008	-0.469796

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	1.715955
F2	C29	1.334240
F3	C29	1.336321
F4	C29	1.337676
O5	C14	1.416291
O5	C19	1.328571
O6	C15	1.352209
O6	C20	1.358161
O7	C26	1.322971
O7	C30	1.433148
O8	C19	1.193799
O9	C26	1.198713
O10	N12	1.207993
O11	N12	1.205355
N12	C16	1.453215
C13	C17	1.386689
C13	C16	1.386795
C13	C19	1.498588
C14	C26	1.523672
C14	C23	1.519061
C14	H32	1.093889
C15	C18	1.391574
C15	C17	1.388139
C16	C21	1.388333
C17	H33	1.082932
C18	H34	1.081220
C18	C21	1.376892
C20	C25	1.388694
C20	C24	1.388874
C21	H35	1.079873
C22	C28	1.390511
C22	C29	1.499388
C22	C27	1.384575
C23	H38	1.088980
C23	H37	1.089781
C23	H36	1.088051
C24	C27	1.386353
C25	C28	1.380795
C25	H39	1.082257
C27	H40	1.080608
C28	H41	1.081411
C30	H42	1.091876
C30	C31	1.509335
C30	H43	1.092254
C31	H45	1.089696
C31	H44	1.089500
C31	H46	1.089786

Total SCF energy

	Value	Units
Total Energy	-2074.24341241	Eh
Nuclear Repulsion	3306.77281174	Eh
Electronic Energy	-5381.01622414	Eh
One Electron Energy	-9426.75637126	Eh
Two Electron Energy	4045.74014712	Eh
Potential Energy	-4141.85890577	Eh
Kinetic Energy	2067.61549336	Eh
Virial Ratio	2.00320559
Dispersion correction	-0.023125993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.33786	-18.29573	-0.95787
y	-40.81919	40.35090	-0.46830
z	3.64136	-2.77405	0.86730
μ [Debye]			3.49350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24341241	Eh
Final Single Point Energy	-2074.2665384
Nuclear Repulsion	3306.77281174	Eh
Dispersion correction	-0.023125993	Eh

Report data

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