lactofen_CONF97_water

Title:	lactofen_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363023
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_CONF97_water
Cl	-0.388459	2.847093	-2.153017
F	-4.807696	-0.579878	-0.250366
F	-5.734739	1.230388	0.443735
F	-5.231623	1.004876	-1.635988
O	2.245083	-2.063711	0.698706
O	0.272074	2.914382	0.716513
O	-0.238150	-2.387126	0.216287
O	2.282735	-1.696292	-1.517182
O	-0.177134	-4.626657	0.248455
O	4.913205	-1.117227	-0.221466
O	5.993280	0.723635	-0.241937
N	4.967993	0.092288	-0.148809
C	2.524204	0.129176	-0.011386
C	1.865145	-3.431999	0.538046
C	1.388536	2.179656	0.491299
C	3.733807	0.806923	0.064913
C	1.346191	0.820963	0.204778
C	2.603190	2.852196	0.578320
C	2.377104	-1.314309	-0.382163
C	-0.952696	2.367612	0.435987
C	3.775894	2.163486	0.362419
C	-3.457906	1.338092	-0.116979
C	2.283367	-4.174596	1.791440
C	-1.400355	2.291240	-0.877067
C	-1.755056	1.921746	1.471052
C	0.365049	-3.549778	0.314478
C	-2.654156	1.776299	-1.159031
C	-3.010967	1.410026	1.197375
C	-4.808674	0.753427	-0.395635
C	-1.675906	-2.335772	0.098148
C	-2.326277	-2.373185	1.459621
H	2.366094	-3.869570	-0.329821
H	0.402922	0.293200	0.151369
H	2.625857	3.907941	0.811347
H	4.718172	2.687250	0.432650
H	3.358450	-4.079917	1.937487
H	2.056346	-5.233224	1.685778
H	1.771953	-3.797049	2.676671
H	-1.396648	1.983032	2.489893
H	-2.983655	1.727428	-2.187732
H	-3.626800	1.068773	2.018694
H	-2.029681	-3.140894	-0.546138
H	-1.872243	-1.389601	-0.404228
H	-3.405517	-2.280369	1.344656
H	-1.984963	-1.546907	2.083906
H	-2.129952	-3.309860	1.981625

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	1.720742
F2	C29	1.341196
F3	C29	1.337771
F4	C29	1.334387
O5	C14	1.429117
O5	C19	1.321859
O6	C15	1.355371
O6	C20	1.370297
O7	C30	1.443515
O7	C26	1.313488
O8	C19	1.201285
O9	C26	1.207472
O10	N12	1.212933
O11	N12	1.207678
N12	C16	1.442080
C13	C16	1.388633
C13	C17	1.383116
C13	C19	1.497586
C14	C23	1.515703
C14	H32	1.093440
C14	C26	1.521231
C15	C18	1.391139
C15	C17	1.389221
C16	C21	1.389440
C17	H33	1.082193
C18	C21	1.377015
C18	H34	1.081394
C20	C25	1.383451
C20	C24	1.389368
C21	H35	1.080347
C22	C27	1.387051
C22	C28	1.390128
C22	C29	1.498018
C23	H36	1.089081
C23	H38	1.089826
C23	H37	1.087840
C24	C27	1.384444
C25	C28	1.383499
C25	H39	1.081781
C27	H40	1.081288
C28	H41	1.081790
C30	H42	1.090176
C30	H43	1.089114
C30	C31	1.509301
C31	H46	1.090134
C31	H44	1.089307
C31	H45	1.090395

Solvation input


CPCM Dielectric	-0.04632189Eh
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	-2074.25434378	Eh
Nuclear Repulsion	3452.49031760	Eh
Electronic Energy	-5526.74466139	Eh
One Electron Energy	-9716.55281862	Eh
Two Electron Energy	4189.80815724	Eh
Potential Energy	-4141.78210619	Eh
Kinetic Energy	2067.52776241	Eh
Virial Ratio	2.00325344
Dispersion correction	-0.027970314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.36414	-15.31001	-1.94587
y	-22.01973	24.15379	2.13406
z	17.93836	-15.65176	2.28660
μ [Debye]			9.36305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25434378	Eh
Final Single Point Energy	-2074.2823141
CPCM Dielectric	-0.04632189	Eh
Nuclear Repulsion	3452.4903176	Eh
Dispersion correction	-0.027970314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License