lactofen_CONF198_gas

Title:	lactofen_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363434
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_CONF198_gas
Cl	-1.676471	1.530715	-2.469863
F	-3.985105	5.855823	0.786535
F	-4.894419	5.377818	-1.105604
F	-5.831264	4.761883	0.735036
O	2.971739	-2.648713	0.808123
O	-1.553282	0.215361	0.163874
O	2.730554	-6.064308	-0.091461
O	2.730572	-2.498482	-1.418577
O	1.135494	-4.531394	0.281075
O	4.615377	-0.454016	-0.060269
O	4.499174	1.614108	0.474823
N	3.999432	0.550094	0.207045
C	1.916193	-0.751751	-0.031162
C	3.448194	-3.976600	0.679094
C	-0.203971	0.356045	0.178197
C	2.548915	0.463760	0.204427
C	0.534286	-0.799344	-0.042304
C	0.433514	1.567995	0.417556
C	2.620046	-2.042425	-0.320460
C	-2.323854	1.336028	0.134035
C	1.812753	1.614966	0.428545
C	-3.880162	3.626609	0.095688
C	3.999069	-4.398199	2.030431
C	-2.469230	2.060651	-1.043625
C	-2.979930	1.746094	1.283151
C	2.285580	-4.866418	0.259085
C	-3.244706	3.208418	-1.062596
C	-3.761202	2.886565	1.265595
C	-4.655675	4.909558	0.120142
C	1.767841	-7.056473	-0.466128
C	1.138852	-7.724130	0.737513
H	4.236087	-4.031454	-0.077576
H	0.024777	-1.737797	-0.220490
H	-0.126910	2.475302	0.595180
H	2.315457	2.553240	0.610068
H	3.227877	-4.373923	2.800050
H	4.804902	-3.729946	2.329913
H	4.400781	-5.407836	1.973705
H	-2.869478	1.164956	2.188791
H	-3.337271	3.762971	-1.985537
H	-4.264118	3.197983	2.170955
H	2.333279	-7.776445	-1.056021
H	1.007052	-6.612891	-1.110030
H	1.895499	-8.152754	1.394320
H	0.491408	-8.535583	0.404360
H	0.529076	-7.029050	1.311696

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	1.715650
F2	C29	1.337595
F3	C29	1.333686
F4	C29	1.334883
O5	C19	1.328523
O5	C14	1.416666
O6	C15	1.356701
O6	C20	1.360355
O7	C26	1.325075
O7	C30	1.432335
O8	C19	1.194180
O9	C26	1.198091
O10	N12	1.207925
O11	N12	1.205642
N12	C16	1.453086
C13	C19	1.498313
C13	C16	1.390434
C13	C17	1.382771
C14	C23	1.518987
C14	H32	1.093770
C14	C26	1.523107
C15	C18	1.390145
C15	C17	1.388729
C16	C21	1.384716
C17	H33	1.082610
C18	H34	1.081125
C18	C21	1.380082
C20	C25	1.385300
C20	C24	1.390358
C21	H35	1.079824
C22	C29	1.499325
C22	C27	1.385752
C22	C28	1.389424
C23	H37	1.088861
C23	H36	1.089789
C23	H38	1.088098
C24	C27	1.385313
C25	C28	1.382522
C25	H39	1.081714
C27	H40	1.080702
C28	H41	1.081472
C30	H42	1.089061
C30	C31	1.513322
C30	H43	1.090951
C31	H44	1.089784
C31	H46	1.088416
C31	H45	1.090243

Total SCF energy

	Value	Units
Total Energy	-2074.24252678	Eh
Nuclear Repulsion	3219.60905154	Eh
Electronic Energy	-5293.85157832	Eh
One Electron Energy	-9252.39697989	Eh
Two Electron Energy	3958.54540157	Eh
Potential Energy	-4141.87448528	Eh
Kinetic Energy	2067.63195850	Eh
Virial Ratio	2.00319717
Dispersion correction	-0.023375757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.05268	-31.07024	-1.01756
y	-58.52315	57.45297	-1.07018
z	13.65708	-12.60480	1.05228
μ [Debye]			4.60902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24252678	Eh
Final Single Point Energy	-2074.26590253
Nuclear Repulsion	3219.60905154	Eh
Dispersion correction	-0.023375757	Eh

Report data

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