lactofen_CONF25_octanol

Title:	lactofen_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363244
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_CONF25_octanol
Cl	-0.312304	2.355251	2.327410
F	-5.701225	2.101225	0.613396
F	-5.375353	0.677545	-0.964465
F	-4.918566	0.156193	1.070830
O	1.931059	-1.765993	0.652480
O	0.344407	3.204190	-0.422579
O	-0.003416	-4.562944	-0.329341
O	2.339027	-1.842531	-1.551217
O	-0.480211	-2.373472	-0.377442
O	4.779937	-1.130379	-0.021515
O	5.978958	0.625453	-0.211160
N	4.910407	0.065625	-0.166338
C	2.474718	0.233256	-0.389081
C	1.548935	-3.138849	0.673150
C	1.422142	2.387509	-0.387613
C	3.709750	0.859746	-0.279275
C	1.325427	1.002246	-0.446100
C	2.663011	3.010456	-0.297967
C	2.283482	-1.247338	-0.510890
C	-0.908468	2.680009	-0.281160
C	3.806476	2.244898	-0.244833
C	-3.471313	1.672123	-0.000645
C	1.379570	-3.532156	2.128861
C	-1.356721	2.249073	0.963708
C	-1.748691	2.619333	-1.377631
C	0.240368	-3.292768	-0.085529
C	-2.634733	1.740832	1.106292
C	-3.034862	2.123195	-1.238886
C	-4.865667	1.148763	0.176017
C	-1.229948	-4.921043	-0.996468
C	-1.113230	-4.788963	-2.495991
H	2.322039	-3.755421	0.206461
H	0.364939	0.510308	-0.539888
H	2.726965	4.089577	-0.256541
H	4.767300	2.731608	-0.157389
H	2.314746	-3.381822	2.667405
H	1.119463	-4.586575	2.204762
H	0.597751	-2.947548	2.614260
H	-1.393555	2.961924	-2.340744
H	-2.962631	1.404234	2.080887
H	-3.674246	2.084726	-2.109987
H	-2.056369	-4.327499	-0.603221
H	-1.399107	-5.958281	-0.712392
H	-0.973967	-3.755266	-2.811952
H	-2.033064	-5.154489	-2.954743
H	-0.288366	-5.386786	-2.884976

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	1.720978
F2	C29	1.340389
F3	C29	1.335113
F4	C29	1.337417
O5	C14	1.425195
O5	C19	1.321603
O6	C15	1.352665
O6	C20	1.365453
O7	C26	1.316139
O7	C30	1.441414
O8	C19	1.199842
O9	C26	1.203974
O10	N12	1.211785
O11	N12	1.207153
N12	C16	1.443939
C13	C16	1.389191
C13	C17	1.384004
C13	C19	1.497854
C14	C26	1.520405
C14	C23	1.517389
C14	H32	1.093458
C15	C17	1.389866
C15	C18	1.391350
C16	C21	1.388952
C17	H33	1.083207
C18	H34	1.081808
C18	C21	1.377104
C20	C25	1.382717
C20	C24	1.391522
C21	H35	1.080609
C22	C29	1.499779
C22	C27	1.389207
C22	C28	1.388235
C23	H36	1.089580
C23	H38	1.090238
C23	H37	1.088676
C24	C27	1.382734
C25	H39	1.082163
C25	C28	1.385510
C27	H40	1.081966
C28	H41	1.081253
C30	C31	1.509847
C30	H43	1.088658
C30	H42	1.090830
C31	H44	1.089842
C31	H46	1.090460
C31	H45	1.090943

Solvation input


CPCM Dielectric	-0.03572757Eh
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	-2074.26591132	Eh
Nuclear Repulsion	3377.34416508	Eh
Electronic Energy	-5451.61007641	Eh
One Electron Energy	-9568.68568668	Eh
Two Electron Energy	4117.07561027	Eh
Potential Energy	-4141.80442162	Eh
Kinetic Energy	2067.53851030	Eh
Virial Ratio	2.00325382
Dispersion correction	-0.024201305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.01080	-16.65944	-1.64864
y	-30.45092	30.74497	0.29405
z	-9.16840	9.35158	0.18317
μ [Debye]			4.28204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26591132	Eh
Final Single Point Energy	-2074.29011263
CPCM Dielectric	-0.03572757	Eh
Nuclear Repulsion	3377.34416508	Eh
Dispersion correction	-0.024201305	Eh

Report data

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