lactofen_CONF41_water

Title:	lactofen_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363064
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_CONF41_water
Cl	-0.554988	2.447689	-2.450464
F	-5.099033	0.318211	1.212136
F	-5.746622	2.078458	0.169584
F	-5.106892	0.352199	-0.938270
O	2.102472	-1.826970	1.168755
O	0.383885	3.176626	0.242890
O	-0.037717	-4.486602	0.264907
O	2.178759	-1.857244	-1.070249
O	-0.469139	-2.305924	0.549831
O	4.825745	-1.174475	0.106027
O	5.988115	0.577581	-0.264342
N	4.935880	0.022332	-0.056769
C	2.498151	0.197568	0.080717
C	1.674796	-3.189603	1.194720
C	1.457667	2.355207	0.165596
C	3.736913	0.820307	0.007029
C	1.353294	0.969252	0.168193
C	2.701865	2.974560	0.091139
C	2.284558	-1.280329	-0.020896
C	-0.877545	2.642335	0.215029
C	3.841090	2.205522	0.013968
C	-3.443209	1.613874	0.160950
C	1.685629	-3.640452	2.642143
C	-1.452774	2.268438	-0.993532
C	-1.589103	2.511976	1.393548
C	0.268660	-3.257719	0.619324
C	-2.736707	1.752116	-1.025808
C	-2.876151	2.004847	1.368172
C	-4.846333	1.085935	0.146950
C	-1.362392	-4.750590	-0.246772
C	-1.499642	-4.356608	-1.698225
H	2.351604	-3.810904	0.604340
H	0.390282	0.479201	0.232095
H	2.772683	4.053747	0.096251
H	4.805399	2.690086	-0.035283
H	2.690464	-3.556159	3.052689
H	1.387041	-4.684982	2.706506
H	1.004182	-3.048364	3.251510
H	-1.133319	2.810657	2.328204
H	-3.164375	1.462999	-1.976156
H	-3.419944	1.913397	2.298488
H	-2.105602	-4.254373	0.378074
H	-1.486018	-5.824582	-0.125631
H	-2.480939	-4.671039	-2.053486
H	-0.749864	-4.849355	-2.316443
H	-1.423393	-3.280860	-1.847060

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	1.720698
F2	C29	1.337116
F3	C29	1.340199
F4	C29	1.335650
O5	C14	1.428408
O5	C19	1.321833
O6	C15	1.354146
O6	C20	1.370200
O7	C26	1.315155
O7	C30	1.444392
O8	C19	1.202151
O9	C26	1.206271
O10	N12	1.212839
O11	N12	1.207720
N12	C16	1.441650
C13	C16	1.388440
C13	C17	1.383418
C13	C19	1.496705
C14	C26	1.520835
C14	C23	1.516053
C14	H32	1.092077
C15	C17	1.389882
C15	C18	1.391823
C16	C21	1.389144
C17	H33	1.082417
C18	H34	1.081520
C18	C21	1.376666
C20	C25	1.382829
C20	C24	1.389715
C21	H35	1.080333
C22	C29	1.499224
C22	C27	1.388038
C22	C28	1.389892
C23	H36	1.088736
C23	H38	1.089159
C23	H37	1.088274
C24	C27	1.384238
C25	H39	1.081911
C25	C28	1.383588
C27	H40	1.081504
C28	H41	1.081463
C30	H43	1.087850
C30	H42	1.090424
C30	C31	1.510224
C31	H46	1.088669
C31	H45	1.089569
C31	H44	1.089964

Solvation input


CPCM Dielectric	-0.04299987Eh
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	-2074.25588252	Eh
Nuclear Repulsion	3380.69954522	Eh
Electronic Energy	-5454.95542774	Eh
One Electron Energy	-9575.58044092	Eh
Two Electron Energy	4120.62501317	Eh
Potential Energy	-4141.78573256	Eh
Kinetic Energy	2067.52985004	Eh
Virial Ratio	2.00325317
Dispersion correction	-0.024280229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.35156	-16.90806	-1.55650
y	-29.50916	29.81052	0.30136
z	9.19235	-7.46723	1.72512
μ [Debye]			5.95537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25588252	Eh
Final Single Point Energy	-2074.28016275
CPCM Dielectric	-0.04299987	Eh
Nuclear Repulsion	3380.69954522	Eh
Dispersion correction	-0.024280229	Eh

Report data

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