lactofen_CONF2_water

Title:	lactofen_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363119
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_CONF2_water
Cl	-0.262067	1.758467	2.356140
F	-4.931983	0.000503	0.831057
F	-5.472361	1.089765	-0.944695
F	-4.270131	-0.682566	-1.095489
O	2.063124	-1.787410	0.257078
O	0.392018	3.235033	-0.124527
O	-0.823964	-3.802473	-0.132883
O	2.256546	-1.550129	-1.970719
O	-0.504361	-1.595255	-0.278938
O	4.855973	-1.078853	-0.410362
O	6.034836	0.641719	0.046031
N	4.977708	0.108528	-0.192732
C	2.566996	0.330092	-0.536339
C	1.379144	-3.035999	0.156154
C	1.500569	2.453393	-0.201511
C	3.784898	0.917561	-0.222273
C	1.428369	1.112189	-0.551792
C	2.724155	3.044206	0.092995
C	2.328205	-1.114646	-0.854411
C	-0.826087	2.603217	-0.142192
C	3.867355	2.273574	0.072706
C	-3.230382	1.236757	-0.240445
C	1.582874	-3.778623	1.462043
C	-1.247543	1.852090	0.949927
C	-1.627611	2.701621	-1.265553
C	-0.086366	-2.714559	-0.112268
C	-2.444322	1.158204	0.900161
C	-2.833891	2.024851	-1.314371
C	-4.479541	0.416447	-0.354366
C	-2.246893	-3.661331	-0.342764
C	-2.969620	-3.241188	0.915178
H	1.771630	-3.632323	-0.672223
H	0.484949	0.658062	-0.818614
H	2.778895	4.093366	0.349435
H	4.816838	2.732680	0.307105
H	1.109925	-4.756766	1.414589
H	1.165758	-3.232512	2.307773
H	2.646404	-3.935772	1.635127
H	-1.296245	3.295265	-2.107128
H	-2.739293	0.560608	1.751795
H	-3.441202	2.103929	-2.205941
H	-2.568343	-4.650724	-0.660154
H	-2.430865	-2.968338	-1.164130
H	-4.041997	-3.240322	0.718681
H	-2.690554	-2.241235	1.245490
H	-2.783795	-3.940497	1.730250

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	1.719699
F2	C29	1.335268
F3	C29	1.336988
F4	C29	1.341993
O5	C14	1.427231
O5	C19	1.326004
O6	C15	1.358592
O6	C20	1.372328
O7	C26	1.314547
O7	C30	1.445233
O8	C19	1.200385
O9	C26	1.206375
O10	N12	1.213283
O11	N12	1.207816
N12	C16	1.441597
C13	C17	1.381443
C13	C16	1.388180
C13	C19	1.498486
C14	C26	1.524170
C14	C23	1.516028
C14	H32	1.093552
C15	C17	1.388070
C15	C18	1.390308
C16	C21	1.390174
C17	H33	1.080494
C18	C21	1.378837
C18	H34	1.081432
C20	C24	1.390878
C20	C25	1.383497
C21	H35	1.080388
C22	C29	1.498761
C22	C27	1.387459
C22	C28	1.389825
C23	H38	1.088921
C23	H37	1.089717
C23	H36	1.087518
C24	C27	1.384281
C25	C28	1.384020
C25	H39	1.081880
C27	H40	1.081392
C28	H41	1.081655
C30	H43	1.090288
C30	H42	1.087642
C30	C31	1.510388
C31	H45	1.089445
C31	H46	1.089911
C31	H44	1.090231

Solvation input


CPCM Dielectric	-0.04096235Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25242435	Eh
Nuclear Repulsion	3502.54676671	Eh
Electronic Energy	-5576.79919105	Eh
One Electron Energy	-9819.24472224	Eh
Two Electron Energy	4242.44553119	Eh
Potential Energy	-4141.77500027	Eh
Kinetic Energy	2067.52257592	Eh
Virial Ratio	2.00325503
Dispersion correction	-0.027921118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57234	-9.85213	-2.27979
y	-21.06338	21.54028	0.47690
z	1.49562	-0.79105	0.70457
μ [Debye]			6.18513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25242435	Eh
Final Single Point Energy	-2074.28034547
CPCM Dielectric	-0.04096235	Eh
Nuclear Repulsion	3502.54676671	Eh
Dispersion correction	-0.027921118	Eh

Report data

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