lactofen_CONF129_octanol

Title:	lactofen_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363313
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_CONF129_octanol
Cl	-0.338084	2.562296	2.453869
F	-5.311964	1.399536	1.307483
F	-5.565241	1.653110	-0.813127
F	-4.768271	-0.185097	-0.038579
O	1.996936	-1.931667	0.712568
O	0.499416	3.118854	-0.299991
O	-0.270235	-4.484215	-0.202571
O	2.166998	-1.978940	-1.520903
O	-0.559879	-2.271803	-0.014127
O	6.022324	0.328089	-0.601388
O	4.792703	-1.378768	-0.237911
N	4.948409	-0.190394	-0.415994
C	2.512606	0.068729	-0.364958
C	1.499968	-3.268925	0.730196
C	1.544490	2.262230	-0.323290
C	3.773900	0.648453	-0.397955
C	1.392399	0.881035	-0.322865
C	2.811103	2.838142	-0.360428
C	2.249332	-1.402017	-0.471673
C	-0.770843	2.625702	-0.199732
C	3.924841	2.029683	-0.397602
C	-3.364959	1.696202	0.015672
C	1.450262	-3.712643	2.179672
C	-1.305600	2.337513	1.049942
C	-1.531506	2.443157	-1.340507
C	0.108037	-3.265311	0.115776
C	-2.604925	1.873757	1.163175
C	-2.830810	1.979014	-1.235110
C	-4.754862	1.145472	0.120272
C	-1.589572	-4.674648	-0.753680
C	-1.637427	-4.358692	-2.229737
H	2.158822	-3.929010	0.160179
H	0.410822	0.424878	-0.306813
H	2.917442	3.914708	-0.356349
H	4.906868	2.480027	-0.416989
H	1.104926	-4.743309	2.242103
H	0.779111	-3.087214	2.768579
H	2.446477	-3.669889	2.618967
H	-1.105514	2.668105	-2.309531
H	-3.004251	1.655988	2.144635
H	-3.411636	1.840479	-2.136765
H	-2.315292	-4.084230	-0.192818
H	-1.806034	-5.726699	-0.576891
H	-1.436218	-3.308128	-2.437311
H	-2.636896	-4.583802	-2.604741
H	-0.927465	-4.967431	-2.790450

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	1.719775
F2	C29	1.335807
F3	C29	1.336280
F4	C29	1.340085
O5	C14	1.426726
O5	C19	1.321613
O6	C15	1.351491
O6	C20	1.366312
O7	C26	1.315356
O7	C30	1.442441
O8	C19	1.200209
O9	C26	1.204178
O10	N12	1.206851
O11	N12	1.211689
N12	C16	1.443420
C13	C16	1.388536
C13	C17	1.384369
C13	C19	1.497930
C14	C26	1.521511
C14	C23	1.516686
C14	H32	1.093033
C15	C17	1.389544
C15	C18	1.391892
C16	C21	1.389453
C17	H33	1.082511
C18	H34	1.081813
C18	C21	1.376735
C20	C24	1.389497
C20	C25	1.383220
C21	H35	1.080538
C22	C27	1.387783
C22	C28	1.389156
C22	C29	1.498691
C23	H38	1.089611
C23	H37	1.090145
C23	H36	1.088773
C24	C27	1.384246
C25	C28	1.383737
C25	H39	1.082164
C27	H40	1.081734
C28	H41	1.081449
C30	H43	1.088541
C30	C31	1.510252
C30	H42	1.090793
C31	H45	1.090982
C31	H44	1.089613
C31	H46	1.090417

Solvation input


CPCM Dielectric	-0.03538154Eh
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	-2074.26608633	Eh
Nuclear Repulsion	3385.35966090	Eh
Electronic Energy	-5459.62574723	Eh
One Electron Energy	-9584.71472713	Eh
Two Electron Energy	4125.08897990	Eh
Potential Energy	-4141.81682287	Eh
Kinetic Energy	2067.55073654	Eh
Virial Ratio	2.00324797
Dispersion correction	-0.024318134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.32721	-14.95973	-1.63252
y	-29.90803	30.23554	0.32750
z	-8.00461	8.24578	0.24117
μ [Debye]			4.27637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26608633	Eh
Final Single Point Energy	-2074.29040446
CPCM Dielectric	-0.03538154	Eh
Nuclear Repulsion	3385.3596609	Eh
Dispersion correction	-0.024318134	Eh

Report data

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