lactofen_CONF538_octanol

Title:	lactofen_CONF538_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363177
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_CONF538_octanol
Cl	-2.226468	1.671886	-2.703675
F	-4.373970	5.358068	1.534954
F	-5.516017	4.857353	-0.216300
F	-5.892167	3.838012	1.637079
O	3.182702	-2.575506	0.720091
O	-1.163165	0.337994	-0.346043
O	1.719258	-4.563958	-0.183214
O	3.340262	-2.304171	-1.495894
O	3.511688	-5.790550	-0.720858
O	4.965548	-0.359588	0.145385
O	4.828141	1.720512	0.601195
N	4.331358	0.659492	0.311204
C	2.293314	-0.622230	-0.176875
C	3.821392	-3.850497	0.633138
C	0.164991	0.488445	-0.162892
C	2.898680	0.589591	0.148231
C	0.923340	-0.666825	-0.330711
C	0.772647	1.697647	0.154363
C	3.032041	-1.903881	-0.407047
C	-2.027299	1.347522	-0.041365
C	2.143932	1.740731	0.308545
C	-3.904459	3.296067	0.519522
C	3.980944	-4.368689	2.049331
C	-2.639915	2.040680	-1.075294
C	-2.341906	1.638707	1.276565
C	3.008021	-4.833689	-0.190670
C	-3.588836	3.012819	-0.799318
C	-3.279160	2.613473	1.558709
C	-4.923722	4.339515	0.860133
C	0.834841	-5.466254	-0.876189
C	-0.557226	-4.894882	-0.799549
H	4.801229	-3.745549	0.160727
H	0.428588	-1.598162	-0.579328
H	0.201135	2.607627	0.276723
H	2.616445	2.681761	0.550788
H	4.473851	-5.339719	2.033087
H	3.017983	-4.479770	2.548179
H	4.602796	-3.689319	2.631475
H	-1.860618	1.091895	2.077516
H	-4.061634	3.534598	-1.619832
H	-3.518882	2.827128	2.592367
H	0.883270	-6.449159	-0.403117
H	1.158614	-5.571301	-1.913306
H	-1.246281	-5.572156	-1.304512
H	-0.624433	-3.925531	-1.294940
H	-0.895274	-4.785895	0.231401

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	1.720050
F2	C29	1.339799
F3	C29	1.333296
F4	C29	1.339043
O5	C19	1.320689
O5	C14	1.428666
O6	C15	1.349140
O6	C20	1.363343
O7	C30	1.441023
O7	C26	1.316708
O8	C19	1.200342
O9	C26	1.204310
O10	N12	1.211700
O11	N12	1.206918
N12	C16	1.443611
C13	C16	1.393080
C13	C19	1.497106
C13	C17	1.379305
C14	H32	1.092825
C14	C23	1.516437
C14	C26	1.518848
C15	C18	1.389988
C15	C17	1.392087
C16	C21	1.385810
C17	H33	1.083503
C18	H34	1.081509
C18	C21	1.380598
C20	C25	1.385895
C20	C24	1.387363
C21	H35	1.080503
C22	C28	1.391705
C22	C29	1.497897
C22	C27	1.385347
C23	H38	1.089557
C23	H36	1.089092
C23	H37	1.090175
C24	C27	1.386242
C25	H39	1.082665
C25	C28	1.381383
C27	H40	1.081219
C28	H41	1.082388
C30	H43	1.091547
C30	H42	1.091900
C30	C31	1.506715
C31	H45	1.090674
C31	H44	1.090176
C31	H46	1.090419

Solvation input


CPCM Dielectric	-0.03989663Eh
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	-2074.26594163	Eh
Nuclear Repulsion	3235.08935881	Eh
Electronic Energy	-5309.35530044	Eh
One Electron Energy	-9282.30620089	Eh
Two Electron Energy	3972.95090045	Eh
Potential Energy	-4141.82057521	Eh
Kinetic Energy	2067.55463358	Eh
Virial Ratio	2.00324601
Dispersion correction	-0.023601098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.74221	-29.59419	-2.85197
y	-46.75591	47.14828	0.39237
z	6.88147	-5.11435	1.76712
μ [Debye]			8.58602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26594163	Eh
Final Single Point Energy	-2074.28954273
CPCM Dielectric	-0.03989663	Eh
Nuclear Repulsion	3235.08935881	Eh
Dispersion correction	-0.023601098	Eh

Report data

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