lactofen_CONF175_octanol

Title:	lactofen_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363287
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_CONF175_octanol
Cl	-1.293998	3.749041	-2.231058
F	-5.208208	0.925762	1.818169
F	-5.727225	2.529416	0.482239
F	-5.358264	0.561316	-0.295416
O	2.163317	-2.154212	0.668848
O	0.424513	2.971172	-0.046499
O	0.449219	-4.948913	-0.662376
O	2.433069	-1.869867	-1.537013
O	-0.247948	-2.849019	-0.299947
O	4.887765	-1.359826	0.133744
O	6.012874	0.391390	0.602786
N	4.979042	-0.167535	0.329004
C	2.566788	0.011204	-0.091777
C	1.919133	-3.547125	0.486294
C	1.492333	2.149325	0.048335
C	3.774485	0.623258	0.225733
C	1.420007	0.780381	-0.183639
C	2.705420	2.757743	0.350800
C	2.418062	-1.443727	-0.415463
C	-0.845379	2.514062	0.118849
C	3.847156	1.993163	0.438702
C	-3.499232	1.797549	0.452809
C	1.894972	-4.186311	1.862091
C	-1.788978	2.862249	-0.842438
C	-1.230391	1.791529	1.236166
C	0.580667	-3.718000	-0.213568
C	-3.116526	2.515811	-0.674064
C	-2.556025	1.427709	1.400849
C	-4.946638	1.449787	0.618929
C	-0.798571	-5.335997	-1.270422
C	-1.854523	-5.661527	-0.241219
H	2.713747	-3.993731	-0.117436
H	0.481430	0.306256	-0.443361
H	2.749375	3.825682	0.517844
H	4.787132	2.468768	0.678629
H	1.751670	-5.261620	1.770906
H	1.092916	-3.782218	2.480188
H	2.845698	-4.020210	2.367867
H	-0.501322	1.524489	1.990652
H	-3.837943	2.808005	-1.426502
H	-2.833229	0.869039	2.283866
H	-0.548895	-6.217509	-1.858204
H	-1.132946	-4.558325	-1.958321
H	-2.152263	-4.789137	0.339887
H	-1.515968	-6.438803	0.444668
H	-2.742028	-6.035743	-0.753311

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	1.720369
F2	C29	1.334615
F3	C29	1.339253
F4	C29	1.339718
O5	C14	1.425889
O5	C19	1.321141
O6	C20	1.359748
O6	C15	1.350802
O7	C26	1.316759
O7	C30	1.441018
O8	C19	1.199873
O9	C26	1.203824
O10	N12	1.211617
O11	N12	1.206716
N12	C16	1.444637
C13	C16	1.390667
C13	C17	1.383900
C13	C19	1.497904
C14	C23	1.517221
C14	C26	1.520032
C14	H32	1.093324
C15	C18	1.390409
C15	C17	1.390342
C16	C21	1.388264
C17	H33	1.083133
C18	H34	1.081818
C18	C21	1.376906
C20	C25	1.385166
C20	C24	1.391289
C21	H35	1.080426
C22	C28	1.387516
C22	C29	1.497838
C22	C27	1.390038
C23	H38	1.089623
C23	H37	1.090243
C23	H36	1.088641
C24	C27	1.382300
C25	C28	1.384482
C25	H39	1.082636
C27	H40	1.082582
C28	H41	1.081052
C30	H42	1.088526
C30	H43	1.090773
C30	C31	1.510054
C31	H44	1.089678
C31	H45	1.090513
C31	H46	1.090844

Solvation input


CPCM Dielectric	-0.03678100Eh
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	-2074.26587745	Eh
Nuclear Repulsion	3295.24340582	Eh
Electronic Energy	-5369.50928327	Eh
One Electron Energy	-9403.99683643	Eh
Two Electron Energy	4034.48755316	Eh
Potential Energy	-4141.81447843	Eh
Kinetic Energy	2067.54860098	Eh
Virial Ratio	2.00324891
Dispersion correction	-0.023222302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.24511	-19.27190	-1.02679
y	-40.17046	39.82850	-0.34196
z	7.23502	-5.79102	1.44400
μ [Debye]			4.58677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26587745	Eh
Final Single Point Energy	-2074.28909975
CPCM Dielectric	-0.036781	Eh
Nuclear Repulsion	3295.24340582	Eh
Dispersion correction	-0.023222302	Eh

Report data

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