lactofen_CONF237_octanol

Title:	lactofen_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363250
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_CONF237_octanol
Cl	-1.188159	2.452384	2.906498
F	-5.554034	1.674786	-1.315161
F	-4.933297	-0.316552	-0.815920
F	-5.674134	0.991214	0.720977
O	2.622365	-2.211230	0.314544
O	0.322425	2.800207	0.452854
O	0.123396	-2.955876	0.412857
O	1.929861	-1.828657	-1.778418
O	0.520199	-4.824462	-0.764842
O	4.856042	-1.154793	-1.124581
O	6.000187	0.582790	-0.648531
N	4.952299	-0.006781	-0.748770
C	2.524457	0.010165	-0.402125
C	2.369478	-3.609565	0.148555
C	1.413508	2.060233	0.159482
C	3.734629	0.692376	-0.412619
C	1.359639	0.697060	-0.107567
C	2.629717	2.736757	0.154790
C	2.363333	-1.442012	-0.726778
C	-0.930910	2.311024	0.232068
C	3.789319	2.050770	-0.128017
C	-3.528911	1.440707	-0.148951
C	2.779833	-4.300313	1.433401
C	-1.771033	2.127411	1.320924
C	-1.389723	2.052880	-1.051071
C	0.899097	-3.863500	-0.146883
C	-3.075921	1.699028	1.134632
C	-2.686069	1.614386	-1.242051
C	-4.925365	0.950864	-0.382279
C	-1.297664	-3.008919	0.188833
C	-1.675690	-2.328440	-1.105022
H	2.954496	-3.997201	-0.688915
H	0.420413	0.158903	-0.082919
H	2.661473	3.797152	0.366389
H	4.729907	2.582208	-0.140902
H	2.210373	-3.935854	2.288416
H	3.841147	-4.143737	1.624373
H	2.613659	-5.372985	1.341360
H	-0.733979	2.203169	-1.899308
H	-3.714716	1.568563	1.997034
H	-3.029039	1.417733	-2.249436
H	-1.727622	-2.485386	1.041253
H	-1.646576	-4.041851	0.218492
H	-1.282606	-2.851768	-1.976499
H	-1.325294	-1.295412	-1.129818
H	-2.762623	-2.309003	-1.192093

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	1.720289
F2	C29	1.337743
F3	C29	1.339571
F4	C29	1.333963
O5	C14	1.430680
O5	C19	1.320282
O6	C20	1.363413
O6	C15	1.350589
O7	C30	1.439587
O7	C26	1.318637
O8	C19	1.201390
O9	C26	1.203696
O10	N12	1.211788
O11	N12	1.206529
N12	C16	1.443793
C13	C16	1.389258
C13	C17	1.383976
C13	C19	1.496723
C14	C23	1.515372
C14	H32	1.092641
C14	C26	1.521114
C15	C18	1.391715
C15	C17	1.390129
C16	C21	1.388965
C17	H33	1.082758
C18	C21	1.376675
C18	H34	1.081767
C20	C24	1.387490
C20	C25	1.386937
C21	H35	1.080416
C22	C28	1.391192
C22	C27	1.385466
C22	C29	1.498156
C23	H37	1.089667
C23	H36	1.090030
C23	H38	1.089362
C24	C27	1.385983
C25	C28	1.381761
C25	H39	1.082632
C27	H40	1.081119
C28	H41	1.082185
C30	H43	1.090673
C30	H42	1.088839
C30	C31	1.509972
C31	H45	1.091118
C31	H44	1.089890
C31	H46	1.090588

Solvation input


CPCM Dielectric	-0.03877435Eh
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	-2074.26460124	Eh
Nuclear Repulsion	3405.43140619	Eh
Electronic Energy	-5479.69600743	Eh
One Electron Energy	-9622.71788525	Eh
Two Electron Energy	4143.02187782	Eh
Potential Energy	-4141.81686588	Eh
Kinetic Energy	2067.55226464	Eh
Virial Ratio	2.00324651
Dispersion correction	-0.026816944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.49110	-20.76126	-1.27016
y	-22.76459	24.74236	1.97777
z	-3.14417	4.45457	1.31041
μ [Debye]			6.84024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26460124	Eh
Final Single Point Energy	-2074.29141818
CPCM Dielectric	-0.03877435	Eh
Nuclear Repulsion	3405.43140619	Eh
Dispersion correction	-0.026816944	Eh

Report data

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