lactofen_CONF85_water

Title:	lactofen_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363034
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_CONF85_water
Cl	-0.446619	1.625442	2.432197
F	-5.282345	0.440885	-1.384945
F	-4.780246	-0.601856	0.428258
F	-5.709782	1.331995	0.526058
O	2.309824	-1.959604	0.300972
O	0.246763	3.081585	-0.044461
O	-0.254191	-2.389066	0.212041
O	1.938864	-1.667836	-1.887848
O	-0.009225	-4.392541	-0.765527
O	4.810255	-1.070886	-0.800498
O	5.937363	0.608733	-0.117516
N	4.895000	0.076145	-0.415198
C	2.454406	0.211382	-0.525375
C	1.906207	-3.329080	0.200002
C	1.353115	2.307421	-0.154391
C	3.675225	0.837784	-0.313229
C	1.290833	0.953633	-0.459999
C	2.577816	2.933999	0.049518
C	2.255076	-1.242479	-0.808478
C	-0.982833	2.476937	-0.069740
C	3.738985	2.197356	-0.034491
C	-3.462780	1.262230	-0.138598
C	2.129619	-3.968014	1.556021
C	-1.438683	1.761873	1.033295
C	-1.774310	2.596211	-1.195979
C	0.441330	-3.429145	-0.197214
C	-2.678864	1.153624	1.002480
C	-3.021553	1.994623	-1.230829
C	-4.807906	0.606253	-0.148008
C	-1.657599	-2.304897	-0.108547
C	-1.869757	-1.704806	-1.476770
H	2.501043	-3.842648	-0.558144
H	0.343275	0.462303	-0.639210
H	2.617960	3.991357	0.272768
H	4.689196	2.688676	0.116074
H	3.182277	-3.910108	1.829066
H	1.854216	-5.020455	1.513145
H	1.535921	-3.486686	2.332382
H	-1.411530	3.157320	-2.046675
H	-3.016038	0.596039	1.866245
H	-3.624692	2.095676	-2.121862
H	-2.072485	-1.665540	0.666855
H	-2.123682	-3.285897	-0.020651
H	-1.461087	-2.333261	-2.267613
H	-1.422083	-0.713483	-1.552461
H	-2.940043	-1.601406	-1.656783

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	1.720387
F2	C29	1.335085
F3	C29	1.338796
F4	C29	1.339570
O5	C14	1.431281
O5	C19	1.322174
O6	C15	1.354780
O6	C20	1.370454
O7	C30	1.442018
O7	C26	1.316436
O8	C19	1.202480
O9	C26	1.205865
O10	N12	1.212979
O11	N12	1.207802
N12	C16	1.441646
C13	C16	1.388447
C13	C17	1.381706
C13	C19	1.494521
C14	C23	1.515565
C14	C26	1.521071
C14	H32	1.091956
C15	C17	1.389251
C15	C18	1.390709
C16	C21	1.389315
C17	H33	1.082307
C18	C21	1.377684
C18	H34	1.081415
C20	C24	1.391331
C20	C25	1.381693
C21	H35	1.080262
C22	C27	1.388661
C22	C28	1.387101
C22	C29	1.496582
C23	H36	1.089034
C23	H38	1.089445
C23	H37	1.088723
C24	C27	1.381653
C25	C28	1.385185
C25	H39	1.081728
C27	H40	1.081978
C28	H41	1.080707
C30	H42	1.087270
C30	H43	1.089642
C30	C31	1.509024
C31	H45	1.090350
C31	H44	1.089679
C31	H46	1.090233

Solvation input


CPCM Dielectric	-0.04712211Eh
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	-2074.25515127	Eh
Nuclear Repulsion	3506.23915193	Eh
Electronic Energy	-5580.49430320	Eh
One Electron Energy	-9824.14491911	Eh
Two Electron Energy	4243.65061591	Eh
Potential Energy	-4141.81549319	Eh
Kinetic Energy	2067.56034192	Eh
Virial Ratio	2.00323802
Dispersion correction	-0.029896862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.35120	-16.12892	-1.77773
y	-15.61045	18.18623	2.57578
z	-4.69245	5.72741	1.03497
μ [Debye]			8.37874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25515127	Eh
Final Single Point Energy	-2074.28504813
CPCM Dielectric	-0.04712211	Eh
Nuclear Repulsion	3506.23915193	Eh
Dispersion correction	-0.029896862	Eh

Report data

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