lactofen_CONF220_octanol

Title:	lactofen_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363262
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_CONF220_octanol
Cl	-1.199808	3.643227	-2.173756
F	-4.871492	-0.004660	1.208727
F	-5.499146	2.031207	1.482058
F	-5.466973	1.175433	-0.489669
O	2.099955	-2.083383	0.653619
O	0.479726	3.057289	0.118360
O	0.088976	-4.729509	-0.566410
O	2.329126	-1.808305	-1.558898
O	-0.390020	-2.571433	-0.222283
O	4.851940	-1.366551	0.018650
O	6.041403	0.353857	0.441113
N	4.982881	-0.177111	0.209474
C	2.562544	0.063603	-0.110011
C	1.741662	-3.452061	0.479940
C	1.539755	2.219520	0.121249
C	3.796045	0.644272	0.159698
C	1.429015	0.857044	-0.132401
C	2.779882	2.798951	0.367954
C	2.358440	-1.383579	-0.437443
C	-0.784334	2.566564	0.255775
C	3.907816	2.009612	0.387446
C	-3.391843	1.678033	0.505321
C	1.739258	-4.095621	1.853945
C	-1.700369	2.803001	-0.759655
C	-1.174682	1.888541	1.400466
C	0.360174	-3.510852	-0.152548
C	-3.010105	2.369011	-0.634336
C	-2.475918	1.440674	1.524585
C	-4.807892	1.218606	0.670757
C	-1.212164	-4.982872	-1.132595
C	-1.272003	-6.440170	-1.507881
H	2.465585	-3.956378	-0.165760
H	0.469792	0.404145	-0.350459
H	2.854598	3.862619	0.550297
H	4.868157	2.461548	0.589414
H	1.008010	-3.630161	2.515113
H	2.726271	-4.011524	2.307565
H	1.502700	-5.154798	1.769674
H	-0.460717	1.712308	2.194974
H	-3.708720	2.567774	-1.435439
H	-2.762728	0.910925	2.423341
H	-1.355468	-4.345018	-2.006741
H	-1.981507	-4.733689	-0.399181
H	-2.249795	-6.655071	-1.939239
H	-1.142257	-7.086820	-0.639632
H	-0.517152	-6.697413	-2.251348

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	1.719367
F2	C29	1.337848
F3	C29	1.340284
F4	C29	1.335230
O5	C14	1.425418
O5	C19	1.321725
O6	C15	1.351121
O6	C20	1.362917
O7	C26	1.315278
O7	C30	1.441431
O8	C19	1.199547
O9	C26	1.204227
O10	N12	1.211745
O11	N12	1.206670
N12	C16	1.444205
C13	C17	1.383813
C13	C16	1.389764
C13	C19	1.497734
C14	C26	1.520528
C14	C23	1.517256
C14	H32	1.093311
C15	C18	1.390870
C15	C17	1.390303
C16	C21	1.388710
C17	H33	1.082948
C18	H34	1.081768
C18	C21	1.376834
C20	C24	1.387847
C20	C25	1.386508
C21	H35	1.080413
C22	C28	1.390740
C22	C29	1.497878
C22	C27	1.386359
C23	H37	1.089513
C23	H36	1.090193
C23	H38	1.088539
C24	C27	1.385446
C25	C28	1.381740
C25	H39	1.082611
C27	H40	1.081358
C28	H41	1.081969
C30	C31	1.506034
C30	H42	1.091570
C30	H43	1.091731
C31	H45	1.090342
C31	H46	1.090283
C31	H44	1.090105

Solvation input


CPCM Dielectric	-0.03685415Eh
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	-2074.26692718	Eh
Nuclear Repulsion	3310.53232068	Eh
Electronic Energy	-5384.79924785	Eh
One Electron Energy	-9434.68453178	Eh
Two Electron Energy	4049.88528392	Eh
Potential Energy	-4141.82260428	Eh
Kinetic Energy	2067.55567710	Eh
Virial Ratio	2.00324598
Dispersion correction	-0.023131635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04815	-19.21723	-1.16908
y	-40.02082	39.75840	-0.26243
z	4.10497	-2.66582	1.43915
μ [Debye]			4.75986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26692718	Eh
Final Single Point Energy	-2074.29005881
CPCM Dielectric	-0.03685415	Eh
Nuclear Repulsion	3310.53232068	Eh
Dispersion correction	-0.023131635	Eh

Report data

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