lactofen_CONF135_water

Title:	lactofen_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363135
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_CONF135_water
Cl	-0.574510	1.809266	2.377039
F	-5.924193	1.991679	-0.579890
F	-5.287251	-0.048776	-0.778834
F	-5.535364	0.814558	1.176139
O	2.371300	-2.026972	0.396799
O	0.182561	2.969963	-0.232722
O	-0.034482	-2.821522	-0.185176
O	2.274820	-1.788042	-1.828778
O	0.631384	-4.854217	-0.844103
O	4.908452	-1.067708	-0.523463
O	5.948619	0.733212	-0.046506
N	4.933894	0.119132	-0.273876
C	2.487989	0.140524	-0.454440
C	2.199730	-3.441041	0.272086
C	1.299891	2.208534	-0.238243
C	3.678567	0.828946	-0.252204
C	1.290050	0.834576	-0.447431
C	2.494604	2.893728	-0.041917
C	2.404536	-1.328978	-0.724885
C	-1.064648	2.409180	-0.202342
C	3.684011	2.202969	-0.048553
C	-3.679102	1.520616	-0.095144
C	2.320340	-4.036460	1.661136
C	-1.573322	1.881845	0.977706
C	-1.853747	2.458033	-1.338667
C	0.849165	-3.782860	-0.333008
C	-2.883904	1.439050	1.037381
C	-3.162796	2.016962	-1.286350
C	-5.105556	1.068355	-0.061273
C	-1.358513	-3.014328	-0.723879
C	-2.100437	-1.709786	-0.594011
H	2.974807	-3.854252	-0.377759
H	0.361725	0.299975	-0.611320
H	2.485858	3.963697	0.114631
H	4.609201	2.739764	0.101455
H	1.555031	-3.649996	2.333509
H	3.301705	-3.817667	2.079238
H	2.216581	-5.118366	1.604939
H	-1.445885	2.863712	-2.254680
H	-3.264513	1.044264	1.969000
H	-3.770306	2.073235	-2.179751
H	-1.855785	-3.809486	-0.166190
H	-1.285127	-3.321289	-1.768048
H	-1.631383	-0.919732	-1.181587
H	-2.167252	-1.384974	0.443932
H	-3.114856	-1.843711	-0.967227

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	1.720763
F2	C29	1.338528
F3	C29	1.340108
F4	C29	1.334292
O5	C14	1.429888
O5	C19	1.321543
O6	C20	1.367820
O6	C15	1.352121
O7	C30	1.442371
O7	C26	1.314099
O8	C19	1.202558
O9	C26	1.206836
O10	N12	1.213066
O11	N12	1.207666
N12	C16	1.442273
C13	C16	1.390072
C13	C17	1.384491
C13	C19	1.496510
C14	C23	1.516091
C14	C26	1.518883
C14	H32	1.092605
C15	C17	1.389826
C15	C18	1.391177
C16	C21	1.389044
C17	H33	1.083718
C18	C21	1.375457
C18	H34	1.081396
C20	C24	1.389009
C20	C25	1.384304
C21	H35	1.080105
C22	C29	1.496816
C22	C27	1.386220
C22	C28	1.389929
C23	H37	1.088925
C23	H36	1.089559
C23	H38	1.088322
C24	C27	1.384649
C25	C28	1.382349
C25	H39	1.081668
C27	H40	1.081033
C28	H41	1.081850
C30	C31	1.506369
C30	H43	1.090825
C30	H42	1.091134
C31	H45	1.089630
C31	H44	1.090616
C31	H46	1.089161

Solvation input


CPCM Dielectric	-0.04669715Eh
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	-2074.25672327	Eh
Nuclear Repulsion	3434.52377844	Eh
Electronic Energy	-5508.78050171	Eh
One Electron Energy	-9680.92928257	Eh
Two Electron Energy	4172.14878086	Eh
Potential Energy	-4141.80359558	Eh
Kinetic Energy	2067.54687231	Eh
Virial Ratio	2.00324532
Dispersion correction	-0.027809067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.82490	-17.89805	-2.07315
y	-19.30344	21.69074	2.38730
z	-3.64079	4.48829	0.84750
μ [Debye]			8.32043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25672327	Eh
Final Single Point Energy	-2074.28453234
CPCM Dielectric	-0.04669715	Eh
Nuclear Repulsion	3434.52377844	Eh
Dispersion correction	-0.027809067	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License