lactofen_CONF216_octanol

Title:	lactofen_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363266
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_CONF216_octanol
Cl	-0.910213	3.709012	-1.927599
F	-5.329727	1.255900	-0.644664
F	-4.413001	-0.549317	0.079298
F	-5.228687	0.868753	1.469203
O	2.093139	-2.019781	0.498909
O	0.564585	3.088308	0.509351
O	-0.574659	-4.214734	-0.283844
O	2.257537	-1.641566	-1.708192
O	-0.480574	-1.989418	-0.114102
O	4.881615	-1.319026	-0.241580
O	6.130602	0.393545	0.009242
N	5.046596	-0.130122	-0.074580
C	2.614250	0.139369	-0.166272
C	1.501242	-3.299970	0.299680
C	1.624735	2.268338	0.329466
C	3.869070	0.696911	0.037992
C	1.489557	0.933243	-0.031060
C	2.885465	2.826055	0.521460
C	2.346960	-1.279301	-0.568765
C	-0.690663	2.549622	0.489513
C	4.006032	2.039531	0.370998
C	-3.219591	1.441776	0.390493
C	1.651124	-4.077663	1.593489
C	-1.500126	2.766803	-0.615895
C	-1.153187	1.796236	1.556543
C	0.040003	-3.074343	-0.062494
C	-2.772327	2.218965	-0.666399
C	-2.415285	1.236348	1.506641
C	-4.551935	0.761745	0.320815
C	-1.984451	-4.177472	-0.585579
C	-2.471266	-5.599656	-0.680333
H	1.997640	-3.836555	-0.513946
H	0.515308	0.496314	-0.204535
H	2.983273	3.868466	0.793667
H	4.982955	2.473103	0.530043
H	1.255340	-5.084350	1.475206
H	1.128113	-3.595234	2.419571
H	2.705956	-4.166017	1.851579
H	-0.516501	1.637341	2.417643
H	-3.386520	2.394393	-1.539105
H	-2.754679	0.635075	2.339772
H	-2.136177	-3.644030	-1.526227
H	-2.511412	-3.634744	0.201807
H	-1.954732	-6.153734	-1.464796
H	-3.534158	-5.594371	-0.922332
H	-2.347513	-6.131579	0.263559

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	1.719396
F2	C29	1.334653
F3	C29	1.340342
F4	C29	1.337251
O5	C14	1.424401
O5	C19	1.323882
O6	C15	1.352268
O6	C20	1.366098
O7	C26	1.314267
O7	C30	1.442202
O8	C19	1.198969
O9	C26	1.204461
O10	N12	1.211858
O11	N12	1.206782
N12	C16	1.443338
C13	C16	1.388218
C13	C17	1.383276
C13	C19	1.498689
C14	C26	1.522267
C14	C23	1.516975
C14	H32	1.093765
C15	C17	1.389507
C15	C18	1.391887
C16	C21	1.390065
C17	H33	1.081740
C18	C21	1.377291
C18	H34	1.081797
C20	C25	1.385667
C20	C24	1.387200
C21	H35	1.080582
C22	C29	1.497477
C22	C28	1.391005
C22	C27	1.386033
C23	H38	1.089535
C23	H37	1.090270
C23	H36	1.088143
C24	C27	1.386064
C25	H39	1.082640
C25	C28	1.381614
C27	H40	1.081491
C28	H41	1.082047
C30	H42	1.091971
C30	C31	1.506179
C30	H43	1.091887
C31	H45	1.090106
C31	H44	1.090501
C31	H46	1.090499

Solvation input


CPCM Dielectric	-0.03572611Eh
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	-2074.26517622	Eh
Nuclear Repulsion	3378.63866590	Eh
Electronic Energy	-5452.90384212	Eh
One Electron Energy	-9571.03674106	Eh
Two Electron Energy	4118.13289894	Eh
Potential Energy	-4141.81952204	Eh
Kinetic Energy	2067.55434581	Eh
Virial Ratio	2.00324578
Dispersion correction	-0.024291028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.91077	-13.62756	-1.71679
y	-35.18260	34.93829	-0.24431
z	7.88262	-6.04470	1.83792
μ [Debye]			6.42276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26517622	Eh
Final Single Point Energy	-2074.28946725
CPCM Dielectric	-0.03572611	Eh
Nuclear Repulsion	3378.6386659	Eh
Dispersion correction	-0.024291028	Eh

Report data

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