lactofen_CONF153_octanol

Title:	lactofen_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363298
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_CONF153_octanol
Cl	-0.468587	2.554711	2.279781
F	-4.885219	-0.020050	1.161707
F	-5.738405	1.720114	0.233577
F	-5.170260	0.030323	-0.969089
O	2.179607	-1.925389	-1.048193
O	0.303030	3.048069	-0.518276
O	-0.259361	-2.335015	-0.266073
O	2.241204	-1.804303	1.191721
O	0.049818	-4.524220	0.098803
O	4.882338	-1.127033	-0.018148
O	5.988051	0.684643	0.213270
N	4.956366	0.080701	0.050373
C	2.515401	0.168257	-0.105941
C	1.756184	-3.291892	-1.038230
C	1.405803	2.277657	-0.373335
C	3.732629	0.834268	-0.083527
C	1.347938	0.894291	-0.260958
C	2.629175	2.940724	-0.353671
C	2.342918	-1.304702	0.105528
C	-0.930499	2.480160	-0.372320
C	3.791857	2.216743	-0.209250
C	-3.439767	1.355066	-0.083112
C	2.824094	-4.259293	-0.569698
C	-1.428264	2.202653	0.896442
C	-1.693731	2.205988	-1.491995
C	0.428323	-3.458451	-0.312037
C	-2.682501	1.639495	1.045448
C	-2.953269	1.648118	-1.350030
C	-4.807940	0.767901	0.084592
C	-1.551545	-2.320076	0.369266
C	-2.651882	-2.644277	-0.611452
H	1.544139	-3.493089	-2.092638
H	0.400879	0.371096	-0.289148
H	2.665587	4.017572	-0.450565
H	4.740686	2.733711	-0.200081
H	3.003246	-4.217292	0.502135
H	3.759305	-4.054253	-1.089984
H	2.529868	-5.275597	-0.826896
H	-1.298741	2.428344	-2.474680
H	-3.050500	1.426921	2.040435
H	-3.535211	1.438712	-2.237076
H	-1.657515	-1.304799	0.749987
H	-1.559367	-2.999266	1.222303
H	-3.614081	-2.560855	-0.105415
H	-2.569227	-3.661107	-0.995911
H	-2.653365	-1.952864	-1.454627

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	1.720044
F2	C29	1.336793
F3	C29	1.339653
F4	C29	1.336241
O5	C14	1.430635
O5	C19	1.320225
O6	C15	1.353015
O6	C20	1.365803
O7	C30	1.440006
O7	C26	1.318002
O8	C19	1.199901
O9	C26	1.203295
O10	N12	1.211939
O11	N12	1.206505
N12	C16	1.443373
C13	C16	1.387702
C13	C17	1.383519
C13	C19	1.498025
C14	C23	1.515196
C14	H32	1.094175
C14	C26	1.522601
C15	C18	1.391648
C15	C17	1.389129
C16	C21	1.389443
C17	H33	1.082335
C18	C21	1.377256
C18	H34	1.081811
C20	C25	1.382521
C20	C24	1.390876
C21	H35	1.080563
C22	C29	1.498261
C22	C27	1.388524
C22	C28	1.388395
C23	H36	1.087513
C23	H37	1.089660
C23	H38	1.088850
C24	C27	1.382917
C25	H39	1.082187
C25	C28	1.384850
C27	H40	1.081947
C28	H41	1.081369
C30	H43	1.090428
C30	H42	1.089479
C30	C31	1.509190
C31	H44	1.090348
C31	H45	1.090222
C31	H46	1.090412

Solvation input


CPCM Dielectric	-0.03834226Eh
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	-2074.26121625	Eh
Nuclear Repulsion	3463.45045889	Eh
Electronic Energy	-5537.71167514	Eh
One Electron Energy	-9738.91769019	Eh
Two Electron Energy	4201.20601505	Eh
Potential Energy	-4141.82213308	Eh
Kinetic Energy	2067.56091683	Eh
Virial Ratio	2.00324068
Dispersion correction	-0.028201338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.18934	-16.07808	-1.88874
y	-21.89003	24.07338	2.18335
z	-11.11462	9.04819	-2.06643
μ [Debye]			9.02410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26121625	Eh
Final Single Point Energy	-2074.28941758
CPCM Dielectric	-0.03834226	Eh
Nuclear Repulsion	3463.45045889	Eh
Dispersion correction	-0.028201338	Eh

Report data

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