lactofen_CONF118_octanol

Title:	lactofen_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363320
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_CONF118_octanol
Cl	-0.832372	2.642060	2.793700
F	-4.741527	-0.323815	-0.062749
F	-5.553314	1.493218	0.749321
F	-5.308022	1.280011	-1.376924
O	2.181440	-2.020179	0.590499
O	0.495417	3.022240	0.225759
O	-0.156206	-4.534401	-0.254706
O	2.155750	-1.894052	-1.646806
O	-0.433090	-2.337051	0.077599
O	4.877327	-1.306396	-0.597727
O	6.008358	0.461143	-0.992015
N	4.980588	-0.104237	-0.708037
C	2.562213	0.067024	-0.362961
C	1.695152	-3.360103	0.554867
C	1.553244	2.213942	-0.008636
C	3.797010	0.690450	-0.481834
C	1.436485	0.833547	-0.118521
C	2.794042	2.833102	-0.123517
C	2.319737	-1.396895	-0.566941
C	-0.769140	2.522176	0.106640
C	3.915394	2.069128	-0.360077
C	-3.356423	1.571184	-0.095915
C	1.794437	-3.913020	1.964253
C	-1.523576	2.312005	1.253111
C	-1.306883	2.251214	-1.139789
C	0.248642	-3.329744	0.084225
C	-2.822116	1.842541	1.156164
C	-2.599822	1.771221	-1.243320
C	-4.742181	1.009936	-0.197083
C	-1.525191	-4.714480	-0.670376
C	-1.736911	-4.319959	-2.112770
H	2.295524	-3.966899	-0.127699
H	0.475686	0.344623	-0.022116
H	2.876465	3.907372	-0.026550
H	4.878610	2.551969	-0.442467
H	1.191412	-3.335729	2.665341
H	2.831115	-3.899820	2.299219
H	1.452664	-4.946424	1.984886
H	-0.712645	2.417681	-2.029029
H	-3.396607	1.686781	2.059502
H	-3.000610	1.560432	-2.224880
H	-2.192223	-4.168150	-0.001995
H	-1.709874	-5.778122	-0.530959
H	-1.605200	-3.250973	-2.276048
H	-2.757863	-4.575040	-2.400021
H	-1.061168	-4.860404	-2.776206

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	1.720498
F2	C29	1.340499
F3	C29	1.336854
F4	C29	1.336092
O5	C14	1.425883
O5	C19	1.321846
O6	C15	1.351771
O6	C20	1.365049
O7	C26	1.315285
O7	C30	1.441988
O8	C19	1.200069
O9	C26	1.204260
O10	N12	1.211618
O11	N12	1.206901
N12	C16	1.443451
C13	C17	1.383681
C13	C16	1.388350
C13	C19	1.497819
C14	C26	1.521452
C14	C23	1.517216
C14	H32	1.092952
C15	C17	1.389675
C15	C18	1.391451
C16	C21	1.389098
C17	H33	1.082347
C18	C21	1.377333
C18	H34	1.081782
C20	C24	1.388431
C20	C25	1.384259
C21	H35	1.080606
C22	C28	1.388884
C22	C27	1.388100
C22	C29	1.498519
C23	H37	1.089531
C23	H36	1.090151
C23	H38	1.088650
C24	C27	1.384197
C25	C28	1.383041
C25	H39	1.082394
C27	H40	1.081814
C28	H41	1.080982
C30	H43	1.088522
C30	C31	1.510289
C30	H42	1.090936
C31	H44	1.089375
C31	H45	1.090836
C31	H46	1.090347

Solvation input


CPCM Dielectric	-0.03540676Eh
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	-2074.26570688	Eh
Nuclear Repulsion	3369.50617239	Eh
Electronic Energy	-5443.77187927	Eh
One Electron Energy	-9552.85013592	Eh
Two Electron Energy	4109.07825665	Eh
Potential Energy	-4141.81829622	Eh
Kinetic Energy	2067.55258934	Eh
Virial Ratio	2.00324689
Dispersion correction	-0.024092378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.28056	-16.67771	-1.39715
y	-30.32318	30.46363	0.14045
z	-6.81141	7.30227	0.49085
μ [Debye]			3.78094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26570688	Eh
Final Single Point Energy	-2074.28979926
CPCM Dielectric	-0.03540676	Eh
Nuclear Repulsion	3369.50617239	Eh
Dispersion correction	-0.024092378	Eh

Report data

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