lactofen_CONF140_octanol

Title:	lactofen_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363307
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_CONF140_octanol
Cl	-1.481774	3.562358	-2.318302
F	-5.381382	1.976911	1.784548
F	-5.640588	1.216871	-0.210632
F	-4.891749	-0.065788	1.344530
O	2.113117	-2.061295	0.878035
O	0.404976	2.902579	-0.231070
O	0.269939	-4.815430	-0.354849
O	2.584723	-2.028524	-1.313512
O	-0.258208	-2.640610	-0.238941
O	4.927634	-1.312055	0.412107
O	6.066045	0.491318	0.498387
N	5.024141	-0.104768	0.377083
C	2.615736	-0.000728	-0.066972
C	1.755446	-3.439798	0.811728
C	1.500179	2.120543	-0.094845
C	3.812780	0.657962	0.185251
C	1.455358	0.736697	-0.216415
C	2.703441	2.775954	0.139092
C	2.481519	-1.480490	-0.251210
C	-0.839226	2.421762	0.033951
C	3.861724	2.042216	0.275551
C	-3.435415	1.591268	0.534851
C	1.540458	-3.917650	2.235309
C	-1.851157	2.699336	-0.876161
C	-1.131872	1.729559	1.200392
C	0.476352	-3.564761	-0.001871
C	-3.152529	2.296355	-0.624468
C	-2.424300	1.309756	1.446509
C	-4.838042	1.178052	0.855108
C	-0.925897	-5.138600	-1.092396
C	-0.780830	-4.836950	-2.565021
H	2.554690	-4.018181	0.340653
H	0.524317	0.226287	-0.429302
H	2.727706	3.854133	0.222891
H	4.793995	2.552502	0.470395
H	2.453856	-3.788451	2.815055
H	1.292270	-4.977708	2.239663
H	0.733566	-3.372230	2.725100
H	-0.353192	1.521842	1.922963
H	-3.922705	2.531318	-1.346292
H	-2.630369	0.770714	2.361581
H	-1.782512	-4.621069	-0.658478
H	-1.062442	-6.206177	-0.929128
H	-0.678652	-3.770564	-2.763115
H	-1.673740	-5.186156	-3.085230
H	0.076993	-5.355300	-2.994224

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	1.720762
F2	C29	1.340617
F3	C29	1.334687
F4	C29	1.337743
O5	C14	1.425691
O5	C19	1.322214
O6	C15	1.352630
O6	C20	1.359948
O7	C30	1.441679
O7	C26	1.315816
O8	C19	1.199782
O9	C26	1.204091
O10	N12	1.211644
O11	N12	1.206481
N12	C16	1.444283
C13	C16	1.389390
C13	C17	1.382970
C13	C19	1.497215
C14	C23	1.516953
C14	H32	1.093266
C14	C26	1.521066
C15	C18	1.390011
C15	C17	1.389899
C16	C21	1.388059
C17	H33	1.082902
C18	H34	1.081703
C18	C21	1.377901
C20	C25	1.387577
C20	C24	1.389012
C21	H35	1.080502
C22	C29	1.496888
C22	C28	1.390224
C22	C27	1.386071
C23	H36	1.089538
C23	H38	1.090162
C23	H37	1.088733
C24	C27	1.385392
C25	C28	1.381006
C25	H39	1.082404
C27	H40	1.081392
C28	H41	1.081844
C30	H43	1.088587
C30	C31	1.510186
C30	H42	1.090831
C31	H44	1.089431
C31	H46	1.090304
C31	H45	1.090803

Solvation input


CPCM Dielectric	-0.03610461Eh
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	-2074.26564370	Eh
Nuclear Repulsion	3321.22120175	Eh
Electronic Energy	-5395.48684545	Eh
One Electron Energy	-9455.97669907	Eh
Two Electron Energy	4060.48985362	Eh
Potential Energy	-4141.82637653	Eh
Kinetic Energy	2067.56073282	Eh
Virial Ratio	2.00324291
Dispersion correction	-0.023480007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.64167	-20.80293	-1.16126
y	-35.66017	35.46289	-0.19729
z	1.30721	-0.09631	1.21090
μ [Debye]			4.29385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2656437	Eh
Final Single Point Energy	-2074.28912371
CPCM Dielectric	-0.03610461	Eh
Nuclear Repulsion	3321.22120175	Eh
Dispersion correction	-0.023480007	Eh

Report data

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