lactofen_CONF102_water

Title:	lactofen_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363140
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_CONF102_water
Cl	-0.476622	1.733712	-2.507829
F	-5.675974	1.185414	0.988506
F	-5.559502	1.074411	-1.154019
F	-4.838866	-0.555469	0.044340
O	2.265504	-1.965416	-0.474480
O	0.230822	3.095607	0.019644
O	-0.296519	-2.542095	-0.206599
O	1.911934	-1.688031	1.720636
O	0.191465	-4.411623	0.933623
O	5.901601	0.574496	-0.094931
O	4.778649	-1.100348	0.606593
N	4.862901	0.048552	0.226038
C	2.425043	0.197707	0.376562
C	1.899556	-3.351962	-0.394908
C	1.333008	2.310183	0.083454
C	3.647210	0.821344	0.163289
C	1.265597	0.948676	0.347950
C	2.559050	2.934415	-0.120200
C	2.223130	-1.258862	0.640587
C	-1.007670	2.508562	0.019996
C	3.716478	2.187799	-0.077022
C	-3.543665	1.404310	0.009468
C	2.955724	-4.209803	0.264603
C	-1.476017	1.847848	-1.112151
C	-1.805307	2.606837	1.143767
C	0.510176	-3.496208	0.217420
C	-2.740466	1.291253	-1.119249
C	-3.078965	2.059800	1.139782
C	-4.906291	0.782495	-0.023144
C	-1.649145	-2.477877	0.287509
C	-1.728863	-1.719918	1.590929
H	1.808737	-3.649810	-1.442644
H	0.316570	0.459641	0.525645
H	2.603971	3.997965	-0.310865
H	4.667626	2.677424	-0.227978
H	2.712687	-5.260249	0.112967
H	3.052814	-4.032656	1.333068
H	3.919799	-4.032105	-0.210168
H	-1.432111	3.119159	2.020458
H	-3.087853	0.780735	-2.007952
H	-3.686773	2.152578	2.028456
H	-2.063747	-3.481771	0.380091
H	-2.199688	-1.957691	-0.494244
H	-1.172465	-2.211320	2.388896
H	-2.772180	-1.664124	1.902338
H	-1.361249	-0.698872	1.484729

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	1.720388
F2	C29	1.333488
F3	C29	1.338199
F4	C29	1.341360
O5	C14	1.436231
O5	C19	1.320753
O6	C15	1.354908
O6	C20	1.370578
O7	C30	1.441480
O7	C26	1.319424
O8	C19	1.203135
O9	C26	1.205200
O10	N12	1.207699
O11	N12	1.213215
N12	C16	1.441891
C13	C16	1.388561
C13	C17	1.381698
C13	C19	1.494012
C14	C26	1.525165
C14	H32	1.093029
C14	C23	1.512064
C15	C17	1.388598
C15	C18	1.390798
C16	C21	1.389153
C17	H33	1.082304
C18	C21	1.378020
C18	H34	1.081439
C20	C25	1.381573
C20	C24	1.391995
C21	H35	1.080372
C22	C29	1.498155
C22	C27	1.389933
C22	C28	1.386803
C23	H37	1.087394
C23	H38	1.089231
C23	H36	1.088805
C24	C27	1.381550
C25	C28	1.386171
C25	H39	1.081821
C27	H40	1.082173
C28	H41	1.080639
C30	H42	1.090078
C30	H43	1.088498
C30	C31	1.509888
C31	H46	1.090391
C31	H45	1.090229
C31	H44	1.089865

Solvation input


CPCM Dielectric	-0.04693847Eh
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	-2074.25316361	Eh
Nuclear Repulsion	3486.77521711	Eh
Electronic Energy	-5561.02838072	Eh
One Electron Energy	-9785.67586339	Eh
Two Electron Energy	4224.64748267	Eh
Potential Energy	-4141.78684469	Eh
Kinetic Energy	2067.53368108	Eh
Virial Ratio	2.00325000
Dispersion correction	-0.029385193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.13624	-18.92992	-1.79367
y	-17.33688	19.83655	2.49967
z	10.51787	-11.42115	-0.90328
μ [Debye]			8.15022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25316361	Eh
Final Single Point Energy	-2074.2825488
CPCM Dielectric	-0.04693847	Eh
Nuclear Repulsion	3486.77521711	Eh
Dispersion correction	-0.029385193	Eh

Report data

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