lactofen_CONF111_octanol

Title:	lactofen_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363324
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_CONF111_octanol
Cl	-1.169476	3.835893	-1.792148
F	-4.410379	-0.717112	-0.042877
F	-5.093730	0.464787	1.616932
F	-5.433965	1.140154	-0.396229
O	2.186113	-2.064897	0.388210
O	0.519544	2.992583	0.421909
O	-0.452380	-4.211959	-0.594494
O	2.416133	-1.635322	-1.803369
O	-0.358006	-1.992427	-0.321243
O	4.976226	-1.293550	-0.194717
O	6.160192	0.411439	0.304421
N	5.100466	-0.118490	0.075085
C	2.680236	0.117049	-0.208300
C	1.590253	-3.334491	0.140345
C	1.612546	2.206149	0.292344
C	3.902750	0.685627	0.122370
C	1.534988	0.888423	-0.139801
C	2.841717	2.777886	0.605494
C	2.462352	-1.296608	-0.654340
C	-0.714460	2.410485	0.443281
C	3.986881	2.016893	0.512559
C	-3.224675	1.248121	0.428196
C	1.660605	-4.128885	1.430966
C	-1.623552	2.730754	-0.554424
C	-1.069684	1.521769	1.447161
C	0.150463	-3.083871	-0.288282
C	-2.886578	2.158755	-0.560374
C	-2.317988	0.932298	1.434664
C	-4.545255	0.542627	0.399430
C	-1.848573	-4.170753	-0.953483
C	-2.743967	-4.047870	0.256368
H	2.121575	-3.867394	-0.653238
H	0.587063	0.446699	-0.415108
H	2.896780	3.809107	0.927596
H	4.939658	2.460904	0.762723
H	1.255725	-5.127638	1.280604
H	1.102579	-3.646489	2.233727
H	2.698888	-4.236792	1.742930
H	-0.362041	1.281770	2.230528
H	-3.578918	2.421840	-1.348409
H	-2.571863	0.227723	2.215283
H	-2.020607	-5.116130	-1.464745
H	-2.024007	-3.365416	-1.668112
H	-2.558140	-4.850403	0.970894
H	-3.783001	-4.125413	-0.066735
H	-2.627386	-3.092946	0.767479

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	1.720313
F2	C29	1.341927
F3	C29	1.337608
F4	C29	1.334135
O5	C14	1.424203
O5	C19	1.324193
O6	C15	1.352745
O6	C20	1.364573
O7	C26	1.315206
O7	C30	1.442195
O8	C19	1.198804
O9	C26	1.204524
O10	N12	1.212021
O11	N12	1.206830
N12	C16	1.443386
C13	C16	1.388223
C13	C17	1.382499
C13	C19	1.498283
C14	C26	1.522999
C14	C23	1.517140
C14	H32	1.093646
C15	C17	1.388944
C15	C18	1.391333
C16	C21	1.389818
C17	H33	1.081423
C18	C21	1.378096
C18	H34	1.081757
C20	C25	1.387002
C20	C24	1.387240
C21	H35	1.080515
C22	C29	1.497492
C22	C28	1.390972
C22	C27	1.385942
C23	H38	1.089494
C23	H37	1.090195
C23	H36	1.088138
C24	C27	1.386525
C25	H39	1.082600
C25	C28	1.380542
C27	H40	1.081456
C28	H41	1.081778
C30	H43	1.090889
C30	H42	1.088449
C30	C31	1.510156
C31	H45	1.090871
C31	H46	1.089360
C31	H44	1.090476

Solvation input


CPCM Dielectric	-0.03518969Eh
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	-2074.26365744	Eh
Nuclear Repulsion	3404.25005359	Eh
Electronic Energy	-5478.51371102	Eh
One Electron Energy	-9622.09604093	Eh
Two Electron Energy	4143.58232991	Eh
Potential Energy	-4141.82167198	Eh
Kinetic Energy	2067.55801454	Eh
Virial Ratio	2.00324327
Dispersion correction	-0.025372821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.83816	-13.57213	-1.73398
y	-31.24690	30.94950	-0.29740
z	8.58761	-6.86994	1.71767
μ [Debye]			6.24967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26365744	Eh
Final Single Point Energy	-2074.28903026
CPCM Dielectric	-0.03518969	Eh
Nuclear Repulsion	3404.25005359	Eh
Dispersion correction	-0.025372821	Eh

Report data

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