lactofen_CONF221_water

Title:	lactofen_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363106
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_CONF221_water
Cl	-1.432756	2.499443	2.917597
F	-5.421883	1.562848	-1.768336
F	-5.151022	-0.206249	-0.581074
F	-5.878309	1.599001	0.331518
O	2.634783	-2.269730	0.173791
O	0.276336	2.650323	0.595456
O	0.170715	-2.958385	0.080737
O	2.090448	-1.801572	-1.953444
O	0.563106	-5.151929	-0.101344
O	4.922052	-1.112336	-1.138967
O	6.004957	0.662580	-0.659559
N	4.976199	0.037344	-0.757363
C	2.544554	-0.025665	-0.442751
C	2.430885	-3.670250	-0.022490
C	1.381725	1.958161	0.235975
C	3.737286	0.688092	-0.407234
C	1.361504	0.611964	-0.111936
C	2.578718	2.666344	0.269835
C	2.430570	-1.461982	-0.852539
C	-0.978293	2.220281	0.278544
C	3.756804	2.029105	-0.047900
C	-3.603187	1.533514	-0.276186
C	3.163557	-4.400947	1.084632
C	-1.913704	2.146279	1.303680
C	-1.357582	1.939261	-1.025081
C	0.948693	-4.010840	-0.018877
C	-3.228469	1.811585	1.029799
C	-2.666168	1.587529	-1.301443
C	-5.013704	1.128026	-0.572189
C	-1.259368	-3.148570	0.053479
C	-1.900984	-1.789314	-0.058435
H	2.835254	-3.980347	-0.990652
H	0.435750	0.051162	-0.117410
H	2.582344	3.712256	0.543897
H	4.682559	2.584765	-0.024737
H	4.223623	-4.154869	1.051315
H	3.069202	-5.474837	0.941875
H	2.772761	-4.145572	2.069090
H	-0.634390	2.005026	-1.827797
H	-3.939638	1.766507	1.843352
H	-2.940423	1.371322	-2.324917
H	-1.564392	-3.659305	0.968428
H	-1.527715	-3.777169	-0.797010
H	-1.645177	-1.146985	0.784908
H	-2.983179	-1.911618	-0.067652
H	-1.614386	-1.289708	-0.983961

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	1.720687
F2	C29	1.336581
F3	C29	1.341352
F4	C29	1.336430
O5	C19	1.321935
O5	C14	1.428831
O6	C20	1.363621
O6	C15	1.352849
O7	C30	1.442931
O7	C26	1.312568
O8	C19	1.201248
O9	C26	1.207295
O10	N12	1.212567
O11	N12	1.207820
N12	C16	1.442556
C13	C16	1.390439
C13	C17	1.384058
C13	C19	1.497974
C14	C26	1.520825
C14	H32	1.094080
C14	C23	1.515403
C15	C18	1.391209
C15	C17	1.390574
C16	C21	1.388459
C17	H33	1.082381
C18	C21	1.376559
C18	H34	1.081228
C20	C25	1.386460
C20	C24	1.389739
C21	H35	1.079962
C22	C28	1.389991
C22	C27	1.386843
C22	C29	1.497196
C23	H37	1.087438
C23	H36	1.088763
C23	H38	1.089539
C24	C27	1.384066
C25	H39	1.082444
C25	C28	1.382928
C27	H40	1.081509
C28	H41	1.081416
C30	H42	1.091339
C30	C31	1.507240
C30	H43	1.091090
C31	H45	1.089123
C31	H44	1.090528
C31	H46	1.090111

Solvation input


CPCM Dielectric	-0.04573665Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25589055	Eh
Nuclear Repulsion	3388.74824533	Eh
Electronic Energy	-5463.00413588	Eh
One Electron Energy	-9589.03115432	Eh
Two Electron Energy	4126.02701844	Eh
Potential Energy	-4141.78203487	Eh
Kinetic Energy	2067.52614432	Eh
Virial Ratio	2.00325498
Dispersion correction	-0.027121054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.83530	-22.15337	-1.31807
y	-22.93835	24.97298	2.03464
z	-1.02558	2.00359	0.97801
μ [Debye]			6.64452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25589055	Eh
Final Single Point Energy	-2074.2830116
CPCM Dielectric	-0.04573665	Eh
Nuclear Repulsion	3388.74824533	Eh
Dispersion correction	-0.027121054	Eh

Report data

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