lactofen_CONF105_octanol

Title:	lactofen_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363331
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_CONF105_octanol
Cl	-0.844748	1.465991	2.574720
F	-4.995140	-0.334279	-0.310053
F	-5.846285	1.532755	0.314743
F	-5.411290	1.191973	-1.765375
O	2.637808	-2.047571	-0.020097
O	0.217464	3.032533	0.327779
O	0.254132	-2.614081	0.715778
O	1.500920	-1.565112	-1.888942
O	0.260679	-4.670353	-0.179320
O	4.751395	-0.831224	-1.391635
O	5.812884	0.357588	0.032714
N	4.807652	0.044914	-0.558299
C	2.358348	0.198760	-0.544850
C	2.300358	-3.429406	-0.136493
C	1.299246	2.248548	0.113869
C	3.592924	0.776115	-0.276879
C	1.207338	0.944363	-0.358583
C	2.538330	2.815566	0.392053
C	2.145492	-1.227450	-0.933445
C	-1.032363	2.527521	0.107298
C	3.685923	2.077474	0.193467
C	-3.581826	1.543465	-0.321965
C	3.124346	-4.185480	0.886831
C	-1.666135	1.778687	1.094842
C	-1.677345	2.787053	-1.086393
C	0.814862	-3.642385	0.113995
C	-2.939469	1.284535	0.884217
C	-2.957026	2.299899	-1.302342
C	-4.959295	0.987267	-0.527211
C	-1.158445	-2.643110	0.990479
C	-1.972819	-2.263291	-0.222502
H	2.529365	-3.795603	-1.140415
H	0.247932	0.489201	-0.568552
H	2.601904	3.833779	0.752005
H	4.649588	2.528794	0.383893
H	4.186647	-4.034480	0.697320
H	2.919839	-5.251844	0.806649
H	2.899459	-3.865280	1.904341
H	-1.177442	3.370748	-1.848347
H	-3.416009	0.698698	1.659952
H	-3.441857	2.514683	-2.244051
H	-1.291151	-1.913936	1.788220
H	-1.445042	-3.621238	1.378765
H	-1.687034	-1.282718	-0.605053
H	-3.024063	-2.220006	0.061344
H	-1.878683	-2.991473	-1.027727

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	1.721190
F2	C29	1.339749
F3	C29	1.339102
F4	C29	1.333887
O5	C19	1.322565
O5	C14	1.427196
O6	C20	1.365912
O6	C15	1.353012
O7	C26	1.316803
O7	C30	1.439332
O8	C19	1.201026
O9	C26	1.204106
O10	N12	1.210467
O11	N12	1.207292
N12	C16	1.445481
C13	C16	1.389001
C13	C17	1.383995
C13	C19	1.493449
C14	H32	1.092888
C14	C26	1.521448
C14	C23	1.515848
C15	C18	1.390764
C15	C17	1.390164
C16	C21	1.386870
C17	H33	1.082460
C18	C21	1.378835
C18	H34	1.081834
C20	C24	1.391999
C20	C25	1.381397
C21	H35	1.081019
C22	C28	1.386977
C22	C27	1.390878
C22	C29	1.499634
C23	H37	1.088754
C23	H36	1.089587
C23	H38	1.090151
C24	C27	1.382002
C25	C28	1.386195
C25	H39	1.082209
C27	H40	1.082617
C28	H41	1.080745
C30	C31	1.509566
C30	H43	1.090705
C30	H42	1.088897
C31	H45	1.089750
C31	H46	1.089724
C31	H44	1.090661

Solvation input


CPCM Dielectric	-0.03739945Eh
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	-2074.26382820	Eh
Nuclear Repulsion	3455.65407528	Eh
Electronic Energy	-5529.91790348	Eh
One Electron Energy	-9723.37530198	Eh
Two Electron Energy	4193.45739850	Eh
Potential Energy	-4141.81220803	Eh
Kinetic Energy	2067.54837984	Eh
Virial Ratio	2.00324802
Dispersion correction	-0.028193040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13520	-20.24233	-1.10714
y	-19.04971	21.38441	2.33470
z	-0.03961	1.15324	1.11362
μ [Debye]			7.15177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2638282	Eh
Final Single Point Energy	-2074.29202124
CPCM Dielectric	-0.03739945	Eh
Nuclear Repulsion	3455.65407528	Eh
Dispersion correction	-0.028193040	Eh

Report data

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