lactofen_CONF101_octanol

Title:	lactofen_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363333
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_CONF101_octanol
Cl	-0.689261	1.457563	-2.576037
F	-5.827456	1.888061	0.962221
F	-5.670384	1.033191	-1.005023
F	-5.085669	-0.114758	0.715806
O	2.561866	-2.032313	-0.257275
O	0.200956	3.057617	-0.256955
O	0.072642	-2.821728	-0.519410
O	1.638922	-1.627756	1.743086
O	0.418555	-4.611581	0.786510
O	4.762742	-0.932913	1.083067
O	5.845382	0.494039	-0.081266
N	4.825668	0.068918	0.404932
C	2.374177	0.191545	0.407450
C	2.305516	-3.438585	-0.140686
C	1.287310	2.266993	-0.106713
C	3.601277	0.802532	0.180764
C	1.212709	0.933179	0.276340
C	2.518338	2.868613	-0.345807
C	2.186120	-1.253615	0.740771
C	-1.057824	2.543488	-0.138508
C	3.675526	2.135707	-0.197430
C	-3.665093	1.637908	0.064098
C	3.232267	-4.136898	0.829185
C	-1.618266	1.793428	-1.167268
C	-1.801835	2.832032	0.991135
C	0.826165	-3.689713	0.129796
C	-2.918715	1.332488	-1.066722
C	-3.108203	2.385417	1.092634
C	-5.064743	1.115773	0.183152
C	-1.355487	-2.866204	-0.354223
C	-1.796742	-2.126225	0.886144
H	2.503582	-3.814869	-1.148340
H	0.259026	0.456331	0.464223
H	2.566381	3.910291	-0.633919
H	4.631839	2.612949	-0.358094
H	4.268167	-3.911205	0.578003
H	3.107383	-5.214790	0.735077
H	3.055197	-3.863934	1.867238
H	-1.360564	3.420220	1.785107
H	-3.334379	0.749112	-1.877595
H	-3.675854	2.629715	1.979900
H	-1.703942	-3.899746	-0.350774
H	-1.746823	-2.384328	-1.248916
H	-1.446949	-2.604883	1.800520
H	-2.886607	-2.107230	0.917469
H	-1.449547	-1.092337	0.878590

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	1.720606
F2	C29	1.336079
F3	C29	1.336181
F4	C29	1.341031
O5	C14	1.434193
O5	C19	1.320474
O6	C20	1.364876
O6	C15	1.351970
O7	C30	1.438338
O7	C26	1.320100
O8	C19	1.201683
O9	C26	1.203021
O10	N12	1.211401
O11	N12	1.207035
N12	C16	1.444844
C13	C16	1.389412
C13	C17	1.384276
C13	C19	1.494977
C14	H32	1.093703
C14	C26	1.524698
C14	C23	1.512335
C15	C18	1.390878
C15	C17	1.389732
C16	C21	1.387768
C17	H33	1.082680
C18	H34	1.081855
C18	C21	1.377770
C20	C24	1.391054
C20	C25	1.383077
C21	H35	1.080790
C22	C29	1.498606
C22	C28	1.388086
C22	C27	1.388926
C23	H37	1.089176
C23	H38	1.087850
C23	H36	1.089550
C24	C27	1.383381
C25	C28	1.384328
C25	H39	1.082163
C27	H40	1.081952
C28	H41	1.081272
C30	H42	1.090707
C30	H43	1.088955
C30	C31	1.510227
C31	H46	1.090654
C31	H44	1.089749
C31	H45	1.090481

Solvation input


CPCM Dielectric	-0.03808848Eh
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	-2074.26221279	Eh
Nuclear Repulsion	3449.79926376	Eh
Electronic Energy	-5524.06147654	Eh
One Electron Energy	-9711.98545793	Eh
Two Electron Energy	4187.92398139	Eh
Potential Energy	-4141.80442016	Eh
Kinetic Energy	2067.54220738	Eh
Virial Ratio	2.00325024
Dispersion correction	-0.028125042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40228	-20.74171	-1.33943
y	-19.27862	21.55065	2.27203
z	7.93471	-9.05499	-1.12028
μ [Debye]			7.28358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26221279	Eh
Final Single Point Energy	-2074.29033783
CPCM Dielectric	-0.03808848	Eh
Nuclear Repulsion	3449.79926376	Eh
Dispersion correction	-0.028125042	Eh

Report data

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