lactofen_CONF461_octanol

Title:	lactofen_CONF461_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363189
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_CONF461_octanol
Cl	-2.910986	0.591299	2.431757
F	-6.156491	3.905376	-0.274979
F	-4.751303	5.367205	0.434194
F	-4.896654	4.950042	-1.670080
O	3.523473	-2.491915	0.220035
O	-1.149048	0.257953	0.163202
O	1.839946	-4.436879	0.079781
O	2.913580	-2.408981	-1.935908
O	3.366418	-5.979804	-0.463150
O	4.926174	-0.287689	-0.896716
O	4.911617	1.660597	-0.025440
N	4.356433	0.651809	-0.386785
C	2.277245	-0.654505	-0.458207
C	4.116776	-3.778381	0.052956
C	0.186833	0.421275	0.027894
C	2.924215	0.554423	-0.218681
C	0.902376	-0.712958	-0.339103
C	0.837855	1.623384	0.277458
C	2.966565	-1.928546	-0.837769
C	-2.000768	1.306133	0.002346
C	2.210926	1.684958	0.149213
C	-3.883916	3.312863	-0.312820
C	4.921324	-4.068125	1.305498
C	-2.935640	1.550093	1.003078
C	-2.003209	2.077045	-1.147808
C	3.064081	-4.855315	-0.152859
C	-3.883733	2.544389	0.845574
C	-2.940652	3.083576	-1.304178
C	-4.919692	4.385042	-0.461276
C	0.755978	-5.376305	-0.059659
C	-0.533841	-4.611501	0.088143
H	4.776619	-3.782860	-0.818910
H	0.375309	-1.642540	-0.516971
H	0.294083	2.509764	0.575378
H	2.716106	2.621621	0.336258
H	5.415706	-5.033375	1.210951
H	4.291267	-4.087989	2.195018
H	5.693419	-3.310857	1.437879
H	-1.283119	1.883868	-1.932795
H	-4.608273	2.713426	1.632082
H	-2.925085	3.667696	-2.213108
H	0.850392	-6.144699	0.710476
H	0.813937	-5.862416	-1.035182
H	-0.657638	-3.874252	-0.705922
H	-0.598897	-4.104381	1.051431
H	-1.368761	-5.309653	0.023679

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	1.720761
F2	C29	1.339574
F3	C29	1.339726
F4	C29	1.334527
O5	C14	1.426506
O5	C19	1.321545
O6	C15	1.352612
O6	C20	1.360141
O7	C26	1.314426
O7	C30	1.441163
O8	C19	1.199806
O9	C26	1.205058
O10	N12	1.211318
O11	N12	1.206836
N12	C16	1.445334
C13	C16	1.391923
C13	C19	1.497468
C13	C17	1.381256
C14	H32	1.093418
C14	C26	1.519972
C14	C23	1.516612
C15	C18	1.389668
C15	C17	1.390386
C16	C21	1.386447
C17	H33	1.083309
C18	C21	1.380421
C18	H34	1.081718
C20	C24	1.391031
C20	C25	1.384617
C21	H35	1.080523
C22	C27	1.390118
C22	C28	1.387483
C22	C29	1.498145
C23	H38	1.089546
C23	H36	1.088605
C23	H37	1.090235
C24	C27	1.382864
C25	H39	1.082613
C25	C28	1.384325
C27	H40	1.082648
C28	H41	1.080552
C30	H43	1.091471
C30	C31	1.506786
C30	H42	1.091994
C31	H45	1.090563
C31	H44	1.090597
C31	H46	1.090258

Solvation input


CPCM Dielectric	-0.03896790Eh
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	-2074.26550102	Eh
Nuclear Repulsion	3237.89171617	Eh
Electronic Energy	-5312.15721719	Eh
One Electron Energy	-9287.78392280	Eh
Two Electron Energy	3975.62670561	Eh
Potential Energy	-4141.81014921	Eh
Kinetic Energy	2067.54464819	Eh
Virial Ratio	2.00325064
Dispersion correction	-0.023749719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.33899	-33.33962	-2.00063
y	-42.30459	43.07722	0.77263
z	0.14279	0.83862	0.98140
μ [Debye]			5.99489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26550102	Eh
Final Single Point Energy	-2074.28925074
CPCM Dielectric	-0.0389679	Eh
Nuclear Repulsion	3237.89171617	Eh
Dispersion correction	-0.023749719	Eh

Report data

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