lactofen_CONF445_octanol

Title:	lactofen_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363193
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_CONF445_octanol
Cl	-2.557695	0.697224	2.478366
F	-6.034551	3.957647	-0.901368
F	-5.331060	4.844783	0.924578
F	-4.514477	5.472468	-0.962089
O	3.466660	-2.505890	0.333613
O	-1.150574	0.253356	-0.024027
O	1.809958	-4.466167	0.036707
O	3.034012	-2.455766	-1.865101
O	3.387489	-5.964567	-0.484997
O	4.965981	-0.349934	-0.763906
O	4.898312	1.708476	-0.206786
N	4.365609	0.649888	-0.434527
C	2.294304	-0.668994	-0.479717
C	4.072161	-3.793976	0.223941
C	0.185221	0.424422	-0.124564
C	2.929174	0.559151	-0.312712
C	0.918348	-0.728837	-0.389388
C	0.823041	1.646693	0.049455
C	3.001979	-1.955848	-0.774634
C	-2.005280	1.313180	-0.081649
C	2.198992	1.707659	-0.048763
C	-3.885064	3.344288	-0.183506
C	4.710923	-4.107848	1.563638
C	-2.777164	1.606729	1.034583
C	-2.166707	2.045608	-1.247252
C	3.052149	-4.862564	-0.133151
C	-3.727630	2.613777	0.984623
C	-3.104381	3.060283	-1.299194
C	-4.938719	4.407067	-0.274483
C	0.746247	-5.397162	-0.239342
C	-0.555272	-4.644853	-0.132812
H	4.837063	-3.786600	-0.557256
H	0.401017	-1.672565	-0.513645
H	0.268906	2.550249	0.264273
H	2.693929	2.659116	0.082375
H	5.469575	-3.363233	1.801633
H	5.200635	-5.079020	1.519342
H	3.974353	-4.129027	2.367014
H	-1.567636	1.811586	-2.118160
H	-4.325696	2.814993	1.862913
H	-3.220376	3.616099	-2.219928
H	0.791671	-6.214417	0.483490
H	0.875399	-5.817656	-1.238148
H	-0.629299	-3.862954	-0.889426
H	-0.683614	-4.193832	0.851671
H	-1.381329	-5.338085	-0.291346

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	1.720429
F2	C29	1.340079
F3	C29	1.335393
F4	C29	1.337110
O5	C14	1.427524
O5	C19	1.321623
O6	C15	1.350452
O6	C20	1.362743
O7	C26	1.314922
O7	C30	1.440290
O8	C19	1.200026
O9	C26	1.204433
O10	N12	1.211850
O11	N12	1.206751
N12	C16	1.444444
C13	C16	1.392584
C13	C19	1.497923
C13	C17	1.380216
C14	C23	1.517010
C14	C26	1.519809
C14	H32	1.093343
C15	C18	1.389620
C15	C17	1.391982
C16	C21	1.386328
C17	H33	1.083371
C18	C21	1.380799
C18	H34	1.081492
C20	C24	1.388506
C20	C25	1.386052
C21	H35	1.080477
C22	C29	1.499321
C22	C27	1.386707
C22	C28	1.391001
C23	H36	1.089333
C23	H37	1.088556
C23	H38	1.090136
C24	C27	1.385650
C25	H39	1.082651
C25	C28	1.382569
C27	H40	1.081464
C28	H41	1.081729
C30	H42	1.091996
C30	C31	1.507073
C30	H43	1.091379
C31	H44	1.090555
C31	H46	1.089988
C31	H45	1.090458

Solvation input


CPCM Dielectric	-0.03923271Eh
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	-2074.26565726	Eh
Nuclear Repulsion	3240.32166936	Eh
Electronic Energy	-5314.58732662	Eh
One Electron Energy	-9292.70664957	Eh
Two Electron Energy	3978.11932295	Eh
Potential Energy	-4141.80372398	Eh
Kinetic Energy	2067.53806672	Eh
Virial Ratio	2.00325391
Dispersion correction	-0.023813902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.75003	-32.07243	-2.32241
y	-42.79757	43.61386	0.81629
z	-1.08414	1.98641	0.90227
μ [Debye]			6.66416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26565726	Eh
Final Single Point Energy	-2074.28947116
CPCM Dielectric	-0.03923271	Eh
Nuclear Repulsion	3240.32166936	Eh
Dispersion correction	-0.023813902	Eh

Report data

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