lactofen_CONF141_gas

Title:	lactofen_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363460
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_CONF141_gas
Cl	-0.329821	2.917758	-1.930670
F	-5.305772	0.183101	0.801492
F	-5.463685	1.630393	-0.785119
F	-4.570245	-0.285939	-1.167742
O	2.438135	-2.130977	0.710372
O	0.398978	2.824776	0.922199
O	0.035685	-4.582465	-0.145559
O	2.179496	-1.746591	-1.485628
O	-0.211025	-2.428128	0.423639
O	4.985449	-1.146368	-0.467947
O	6.062049	0.703337	-0.434366
N	5.052102	0.052762	-0.335458
C	2.615326	0.069995	-0.015049
C	1.966054	-3.457236	0.551113
C	1.500760	2.105105	0.594486
C	3.819823	0.755282	-0.024390
C	1.450481	0.750703	0.300275
C	2.712567	2.787954	0.587481
C	2.432860	-1.371560	-0.380567
C	-0.826084	2.298584	0.643206
C	3.870824	2.110170	0.277252
C	-3.327706	1.248456	0.089977
C	2.242826	-4.196337	1.848711
C	-1.301245	2.282259	-0.666425
C	-1.607177	1.795887	1.666490
C	0.471287	-3.400806	0.259639
C	-2.548462	1.757156	-0.941943
C	-2.862335	1.274555	1.394161
C	-4.673955	0.688940	-0.258430
C	-1.360332	-4.722840	-0.442910
C	-1.703933	-4.202773	-1.821675
H	2.476703	-3.954137	-0.278488
H	0.515272	0.205180	0.315855
H	2.736607	3.843880	0.818684
H	4.816061	2.632352	0.265298
H	3.312295	-4.202087	2.053749
H	1.907600	-5.228897	1.773675
H	1.733853	-3.725825	2.689621
H	-1.226035	1.812682	2.678580
H	-2.899674	1.746538	-1.965125
H	-3.457770	0.881779	2.205362
H	-1.957953	-4.226226	0.323175
H	-1.546016	-5.793973	-0.376136
H	-1.564563	-3.125927	-1.894571
H	-2.750904	-4.418730	-2.036829
H	-1.099117	-4.685051	-2.588867

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	1.716345
F2	C29	1.333604
F3	C29	1.336940
F4	C29	1.337159
O5	C14	1.416752
O5	C19	1.329244
O6	C15	1.356188
O6	C20	1.362164
O7	C30	1.434220
O7	C26	1.322971
O8	C19	1.194153
O9	C26	1.199395
O10	N12	1.208267
O11	N12	1.205414
N12	C16	1.452174
C13	C17	1.385517
C13	C16	1.385828
C13	C19	1.498325
C14	C23	1.518761
C14	C26	1.523965
C14	H32	1.093577
C15	C17	1.386900
C15	C18	1.390974
C16	C21	1.388996
C17	H33	1.082799
C18	H34	1.081209
C18	C21	1.377386
C20	C25	1.381999
C20	C24	1.393262
C21	H35	1.079949
C22	C29	1.498944
C22	C28	1.384972
C22	C27	1.389552
C23	H36	1.088962
C23	H38	1.089754
C23	H37	1.088204
C24	C27	1.381012
C25	H39	1.081609
C25	C28	1.386136
C27	H40	1.081834
C28	H41	1.080214
C30	H43	1.089157
C30	H42	1.091175
C30	C31	1.513117
C31	H44	1.088272
C31	H46	1.089485
C31	H45	1.090448

Total SCF energy

	Value	Units
Total Energy	-2074.24318434	Eh
Nuclear Repulsion	3399.20094691	Eh
Electronic Energy	-5473.44413124	Eh
One Electron Energy	-9611.85193931	Eh
Two Electron Energy	4138.40780807	Eh
Potential Energy	-4141.86930147	Eh
Kinetic Energy	2067.62611714	Eh
Virial Ratio	2.00320032
Dispersion correction	-0.024651249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60369	-15.77980	-1.17611
y	-30.89337	30.64093	-0.25244
z	8.57777	-7.29611	1.28166
μ [Debye]			4.46780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24318434	Eh
Final Single Point Energy	-2074.26783558
Nuclear Repulsion	3399.20094691	Eh
Dispersion correction	-0.024651249	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License