lactofen_CONF117_octanol

Title:	lactofen_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363321
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_CONF117_octanol
Cl	-1.236087	3.598674	-2.214208
F	-5.467186	1.789795	1.623270
F	-5.605803	1.375422	-0.482729
F	-4.929964	-0.150532	0.875725
O	2.175330	-2.085847	0.788720
O	0.433155	2.977382	0.068490
O	0.141335	-4.787844	-0.259304
O	2.395076	-1.912851	-1.436647
O	-0.315159	-2.604236	-0.039248
O	4.916549	-1.335360	0.100023
O	6.076109	0.442656	0.321072
N	5.023113	-0.131627	0.188921
C	2.590399	0.029741	-0.076249
C	1.815148	-3.461433	0.687969
C	1.511753	2.164674	0.088088
C	3.812828	0.654078	0.139068
C	1.434652	0.790545	-0.107260
C	2.740140	2.785960	0.290917
C	2.417728	-1.435490	-0.336355
C	-0.827666	2.477567	0.196961
C	3.890254	2.029776	0.313963
C	-3.447553	1.617110	0.436938
C	1.830105	-4.033773	2.093403
C	-1.742980	2.737250	-0.813321
C	-1.223710	1.781075	1.329724
C	0.425132	-3.546647	0.075156
C	-3.058785	2.318806	-0.692952
C	-2.529700	1.346418	1.447333
C	-4.864104	1.159267	0.605523
C	-1.159377	-5.079484	-0.809207
C	-1.229613	-4.773699	-2.286933
H	2.530207	-3.998702	0.059078
H	0.484620	0.303494	-0.288222
H	2.788562	3.857282	0.433182
H	4.841395	2.515095	0.479077
H	1.596175	-5.096335	2.067762
H	1.105371	-3.535768	2.737887
H	2.821897	-3.923512	2.530604
H	-0.511503	1.584641	2.121250
H	-3.755173	2.541173	-1.489599
H	-2.822527	0.803649	2.336931
H	-1.928475	-4.544094	-0.250928
H	-1.295064	-6.144494	-0.629115
H	-1.123775	-3.709728	-2.496425
H	-2.202132	-5.090553	-2.665752
H	-0.464048	-5.316742	-2.841831

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	1.720894
F2	C29	1.340553
F3	C29	1.334591
F4	C29	1.339000
O5	C14	1.425524
O5	C19	1.321936
O6	C15	1.350649
O6	C20	1.362347
O7	C26	1.316425
O7	C30	1.441977
O8	C19	1.199595
O9	C26	1.203851
O10	N12	1.211706
O11	N12	1.206675
N12	C16	1.443817
C13	C17	1.384029
C13	C16	1.389421
C13	C19	1.498123
C14	C26	1.521495
C14	C23	1.517578
C14	H32	1.093376
C15	C18	1.391428
C15	C17	1.390085
C16	C21	1.388931
C17	H33	1.082833
C18	H34	1.081811
C18	C21	1.376629
C20	C25	1.387481
C20	C24	1.387770
C21	H35	1.080494
C22	C29	1.498218
C22	C28	1.391627
C22	C27	1.385702
C23	H38	1.089474
C23	H37	1.090233
C23	H36	1.088310
C24	C27	1.385975
C25	C28	1.381437
C25	H39	1.082746
C27	H40	1.081226
C28	H41	1.082465
C30	H43	1.088619
C30	C31	1.510666
C30	H42	1.090793
C31	H45	1.090731
C31	H44	1.089552
C31	H46	1.090366

Solvation input


CPCM Dielectric	-0.03617474Eh
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	-2074.26591771	Eh
Nuclear Repulsion	3325.16610367	Eh
Electronic Energy	-5399.43202137	Eh
One Electron Energy	-9463.98046051	Eh
Two Electron Energy	4064.54843913	Eh
Potential Energy	-4141.80423386	Eh
Kinetic Energy	2067.53831615	Eh
Virial Ratio	2.00325392
Dispersion correction	-0.023504851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.54691	-19.79380	-1.24690
y	-35.65214	35.44198	-0.21015
z	3.32715	-1.89580	1.43135
μ [Debye]			4.85455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26591771	Eh
Final Single Point Energy	-2074.28942256
CPCM Dielectric	-0.03617474	Eh
Nuclear Repulsion	3325.16610367	Eh
Dispersion correction	-0.023504851	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License