lactofen_CONF215_octanol

Title:	lactofen_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363267
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_CONF215_octanol
Cl	-1.245333	3.810380	-2.033180
F	-5.604156	1.496599	-0.397376
F	-4.957455	-0.068409	0.933168
F	-5.440691	1.873663	1.714423
O	2.175537	-2.122602	0.598402
O	0.463708	2.983743	0.149827
O	0.035226	-4.679478	-0.591422
O	2.411811	-1.814634	-1.609902
O	-0.322441	-2.496166	-0.268735
O	4.923411	-1.349736	0.004822
O	6.082311	0.394442	0.415116
N	5.032756	-0.157541	0.192043
C	2.609562	0.038951	-0.130846
C	1.774514	-3.476399	0.405138
C	1.538237	2.165604	0.146629
C	3.828887	0.639621	0.156422
C	1.458980	0.808491	-0.142165
C	2.763989	2.764435	0.419250
C	2.431553	-1.405606	-0.482531
C	-0.800350	2.493308	0.271264
C	3.909653	2.000524	0.421206
C	-3.433783	1.669413	0.510193
C	1.788460	-4.150620	1.764020
C	-1.734359	2.851311	-0.691676
C	-1.184742	1.714114	1.353542
C	0.377819	-3.473278	-0.196561
C	-3.055794	2.451893	-0.569465
C	-2.497002	1.297767	1.469929
C	-4.859889	1.243319	0.682622
C	-1.285587	-4.866161	-1.139000
C	-1.446725	-6.328799	-1.458766
H	2.465293	-3.988884	-0.270064
H	0.511085	0.342291	-0.379778
H	2.814696	3.823716	0.632607
H	4.858875	2.467809	0.640382
H	1.520418	-5.200904	1.663216
H	1.088818	-3.680356	2.455266
H	2.789224	-4.104402	2.192349
H	-0.459982	1.439592	2.109584
H	-3.766488	2.752663	-1.326797
H	-2.778161	0.690735	2.320580
H	-1.393261	-4.251961	-2.035478
H	-2.030675	-4.539695	-0.410486
H	-0.718009	-6.665232	-2.196692
H	-2.440855	-6.491836	-1.875502
H	-1.353881	-6.949723	-0.567236

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	1.720056
F2	C29	1.335844
F3	C29	1.339001
F4	C29	1.341372
O5	C14	1.425109
O5	C19	1.322136
O6	C15	1.350546
O6	C20	1.361292
O7	C26	1.314612
O7	C30	1.441957
O8	C19	1.199441
O9	C26	1.204293
O10	N12	1.211750
O11	N12	1.206653
N12	C16	1.444312
C13	C17	1.384254
C13	C16	1.389273
C13	C19	1.497369
C14	C26	1.520792
C14	C23	1.517013
C14	H32	1.093487
C15	C17	1.389762
C15	C18	1.391182
C16	C21	1.388773
C17	H33	1.082731
C18	C21	1.376993
C18	H34	1.081743
C20	C25	1.387886
C20	C24	1.388450
C21	H35	1.080470
C22	C29	1.498354
C22	C28	1.391680
C22	C27	1.385934
C23	H38	1.089555
C23	H37	1.090169
C23	H36	1.088625
C24	C27	1.385879
C25	C28	1.381636
C25	H39	1.082700
C27	H40	1.081249
C28	H41	1.082195
C30	H42	1.092020
C30	C31	1.505831
C30	H43	1.092002
C31	H45	1.090204
C31	H44	1.090298
C31	H46	1.090409

Solvation input


CPCM Dielectric	-0.03649507Eh
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	-2074.26667124	Eh
Nuclear Repulsion	3306.82678502	Eh
Electronic Energy	-5381.09345627	Eh
One Electron Energy	-9427.21225167	Eh
Two Electron Energy	4046.11879541	Eh
Potential Energy	-4141.80586838	Eh
Kinetic Energy	2067.53919714	Eh
Virial Ratio	2.00325386
Dispersion correction	-0.023111627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.75485	-19.01502	-1.26017
y	-40.47292	40.07742	-0.39551
z	3.63483	-2.20905	1.42578
μ [Debye]			4.94005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26667124	Eh
Final Single Point Energy	-2074.28978287
CPCM Dielectric	-0.03649507	Eh
Nuclear Repulsion	3306.82678502	Eh
Dispersion correction	-0.023111627	Eh

Report data

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