lactofen_CONF228_octanol

Title:	lactofen_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363255
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_CONF228_octanol
Cl	-1.434024	2.930036	-2.612214
F	-5.079516	-0.224646	0.724366
F	-5.439506	1.542919	1.892653
F	-5.858387	1.548643	-0.214943
O	2.616785	-2.154113	-0.829139
O	0.283704	2.781975	-0.288765
O	0.117857	-3.052637	-0.929146
O	1.896450	-2.119374	1.290255
O	0.719387	-4.951531	0.100830
O	5.952234	0.479860	0.678617
O	4.818096	-1.321099	0.837986
N	4.909840	-0.127279	0.652127
C	2.492953	-0.081245	0.234237
C	2.408427	-3.572291	-0.916793
C	1.373166	2.020157	-0.045572
C	3.691744	0.603829	0.391828
C	1.328804	0.631998	0.008984
C	2.575490	2.700227	0.114047
C	2.341560	-1.567964	0.320172
C	-0.971631	2.322724	-0.032535
C	3.735681	1.989969	0.328975
C	-3.592359	1.564038	0.439911
C	3.479657	-4.370254	-0.208204
C	-1.911124	2.383669	-1.053360
C	-1.343056	1.868645	1.224650
C	0.991379	-3.939402	-0.489347
C	-3.226256	2.016628	-0.817781
C	-2.648699	1.481905	1.458645
C	-4.995317	1.113446	0.706118
C	-1.274779	-3.211525	-0.599895
C	-1.608211	-2.556064	0.719649
H	2.472164	-3.770251	-1.990316
H	0.398119	0.096507	-0.134411
H	2.596911	3.780958	0.073947
H	4.666749	2.521654	0.462754
H	3.426196	-4.296908	0.876152
H	4.464828	-4.039802	-0.535755
H	3.386889	-5.420508	-0.482284
H	-0.614478	1.826538	2.024712
H	-3.942648	2.082256	-1.625515
H	-2.918763	1.128064	2.444894
H	-1.547025	-4.267773	-0.602126
H	-1.806935	-2.727425	-1.417758
H	-1.345384	-1.496757	0.717635
H	-1.107401	-3.039013	1.559253
H	-2.683619	-2.628291	0.888715

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	1.719351
F2	C29	1.340863
F3	C29	1.337765
F4	C29	1.335155
O5	C14	1.436080
O5	C19	1.319180
O6	C20	1.361041
O6	C15	1.351457
O7	C30	1.439822
O7	C26	1.320158
O8	C19	1.201348
O9	C26	1.202786
O10	N12	1.206609
O11	N12	1.211679
N12	C16	1.444310
C13	C17	1.383726
C13	C16	1.389698
C13	C19	1.496876
C14	H32	1.093482
C14	C26	1.524961
C14	C23	1.512077
C15	C17	1.389939
C15	C18	1.390524
C16	C21	1.388260
C17	H33	1.083276
C18	C21	1.377209
C18	H34	1.081687
C20	C25	1.387321
C20	C24	1.388685
C21	H35	1.080497
C22	C28	1.391064
C22	C27	1.385878
C22	C29	1.497395
C23	H38	1.089385
C23	H36	1.088148
C23	H37	1.089518
C24	C27	1.385564
C25	C28	1.381675
C25	H39	1.082912
C27	H40	1.081646
C28	H41	1.082047
C30	H42	1.090772
C30	H43	1.089240
C30	C31	1.510630
C31	H44	1.091427
C31	H46	1.091010
C31	H45	1.090406

Solvation input


CPCM Dielectric	-0.03868963Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26247844	Eh
Nuclear Repulsion	3387.57939509	Eh
Electronic Energy	-5461.84187353	Eh
One Electron Energy	-9587.35524223	Eh
Two Electron Energy	4125.51336871	Eh
Potential Energy	-4141.80261558	Eh
Kinetic Energy	2067.54013714	Eh
Virial Ratio	2.00325137
Dispersion correction	-0.026645963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28283	-23.42300	-1.14017
y	-25.47048	27.47053	2.00005
z	3.42509	-4.41050	-0.98540
μ [Debye]			6.36528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26247844	Eh
Final Single Point Energy	-2074.2891244
CPCM Dielectric	-0.03868963	Eh
Nuclear Repulsion	3387.57939509	Eh
Dispersion correction	-0.026645963	Eh

Report data

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