lactofen_CONF18_octanol

Title:	lactofen_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363285
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_CONF18_octanol
Cl	-0.549340	2.679554	-2.389956
F	-4.613547	-0.296879	0.765843
F	-5.552506	1.620388	0.998831
F	-5.211943	0.823480	-0.970486
O	1.924256	-1.796096	1.055483
O	0.440544	3.261058	0.318987
O	-0.550660	-4.159586	0.152495
O	2.115421	-1.750192	-1.177522
O	-0.658531	-1.935294	0.377757
O	4.762477	-1.199167	0.100271
O	5.974712	0.521293	-0.261229
N	4.909956	-0.005788	-0.049296
C	2.478264	0.238646	0.071930
C	1.350473	-3.101585	1.016869
C	1.498608	2.422529	0.230527
C	3.734578	0.826959	0.034656
C	1.357422	1.041467	0.180165
C	2.760486	3.008029	0.196919
C	2.201108	-1.222545	-0.103331
C	-0.815077	2.721550	0.288728
C	3.877631	2.207603	0.099649
C	-3.335161	1.593074	0.235324
C	1.339272	-3.631359	2.438127
C	-1.406000	2.395877	-0.925345
C	-1.490347	2.495507	1.475022
C	-0.063779	-2.978698	0.466363
C	-2.668692	1.827483	-0.956991
C	-2.752741	1.933849	1.450593
C	-4.680937	0.937214	0.248089
C	-1.904208	-4.239938	-0.340296
C	-1.999239	-3.883190	-1.804726
H	1.940950	-3.763133	0.377956
H	0.381848	0.575235	0.213307
H	2.862342	4.083812	0.248368
H	4.857013	2.663895	0.083635
H	2.356392	-3.679267	2.825758
H	0.930045	-4.639771	2.457512
H	0.741073	-3.002838	3.097996
H	-1.019294	2.752361	2.414800
H	-3.106614	1.569278	-1.911342
H	-3.265928	1.754333	2.386138
H	-2.559042	-3.615056	0.268587
H	-2.186509	-5.278519	-0.177535
H	-1.762976	-2.837197	-1.995684
H	-3.021467	-4.058005	-2.142123
H	-1.339917	-4.506102	-2.409400

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	1.720298
F2	C29	1.339999
F3	C29	1.337899
F4	C29	1.334102
O5	C14	1.426541
O5	C19	1.322293
O6	C15	1.352943
O6	C20	1.366956
O7	C26	1.315318
O7	C30	1.442703
O8	C19	1.199850
O9	C26	1.204273
O10	N12	1.211723
O11	N12	1.206829
N12	C16	1.442924
C13	C17	1.382940
C13	C16	1.387741
C13	C19	1.497535
C14	C26	1.522586
C14	C23	1.516826
C14	H32	1.092940
C15	C18	1.391501
C15	C17	1.389173
C16	C21	1.389556
C17	H33	1.081765
C18	H34	1.081818
C18	C21	1.377736
C20	C25	1.383611
C20	C24	1.388966
C21	H35	1.080578
C22	C29	1.497140
C22	C27	1.385909
C22	C28	1.390043
C23	H36	1.089535
C23	H38	1.090095
C23	H37	1.088456
C24	C27	1.385086
C25	C28	1.381917
C25	H39	1.082150
C27	H40	1.081310
C28	H41	1.082050
C30	H43	1.088501
C30	H42	1.090882
C30	C31	1.510250
C31	H44	1.089214
C31	H46	1.090117
C31	H45	1.090572

Solvation input


CPCM Dielectric	-0.03520200Eh
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	-2074.26508786	Eh
Nuclear Repulsion	3418.85761582	Eh
Electronic Energy	-5493.12270369	Eh
One Electron Energy	-9651.77335313	Eh
Two Electron Energy	4158.65064944	Eh
Potential Energy	-4141.82973208	Eh
Kinetic Energy	2067.56464422	Eh
Virial Ratio	2.00324074
Dispersion correction	-0.024938368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.92270	-13.66515	-1.74245
y	-27.52758	27.81176	0.28418
z	7.94644	-6.29213	1.65431
μ [Debye]			6.14969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26508786	Eh
Final Single Point Energy	-2074.29002623
CPCM Dielectric	-0.035202	Eh
Nuclear Repulsion	3418.85761582	Eh
Dispersion correction	-0.024938368	Eh

Report data

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