lactofen_CONF262_water

Title:	lactofen_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363082
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_CONF262_water
Cl	-1.759216	1.457786	-2.333113
F	-5.963809	4.594227	-0.593364
F	-5.103985	5.503366	1.152312
F	-4.280801	5.916262	-0.790564
O	2.825272	-2.707244	0.926374
O	-1.469845	0.438656	0.415241
O	2.481799	-6.136638	0.095442
O	2.652265	-2.511962	-1.300951
O	0.953756	-4.526771	0.371221
O	4.617000	-0.618348	-0.008835
O	4.655962	1.511609	0.116631
N	4.065657	0.457959	0.087001
C	1.917542	-0.728197	0.082269
C	3.277417	-4.055778	0.806195
C	-0.119907	0.514614	0.335828
C	2.626041	0.467582	0.172873
C	0.540368	-0.698864	0.167537
C	0.589719	1.705263	0.430790
C	2.539320	-2.062786	-0.191715
C	-2.226044	1.575036	0.317097
C	1.967494	1.674469	0.349372
C	-3.876581	3.783413	0.112088
C	3.822516	-4.479656	2.157008
C	-2.472036	2.147463	-0.927759
C	-2.796389	2.114419	1.453543
C	2.095192	-4.916108	0.391201
C	-3.299116	3.249985	-1.034788
C	-3.628735	3.217199	1.353556
C	-4.804173	4.951695	-0.025270
C	1.470029	-7.105513	-0.257753
C	2.158679	-8.425148	-0.484458
H	4.065610	-4.127329	0.052060
H	-0.033406	-1.614391	0.095969
H	0.091442	2.654500	0.574552
H	2.518436	2.600193	0.429085
H	4.226735	-5.487798	2.093133
H	3.052148	-4.463711	2.927701
H	4.633321	-3.816656	2.455314
H	-2.597991	1.664828	2.417329
H	-3.487315	3.676869	-2.011845
H	-4.069544	3.619194	2.254463
H	0.953081	-6.768526	-1.157939
H	0.741537	-7.175832	0.552064
H	2.880913	-8.372160	-1.299726
H	1.410101	-9.170496	-0.751706
H	2.667880	-8.774090	0.414604

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	1.720112
F2	C29	1.339877
F3	C29	1.334514
F4	C29	1.337902
O5	C19	1.321824
O5	C14	1.427383
O6	C15	1.354403
O6	C20	1.368513
O7	C26	1.314014
O7	C30	1.444695
O8	C19	1.202048
O9	C26	1.206175
O10	N12	1.213095
O11	N12	1.208104
N12	C16	1.442207
C13	C19	1.497599
C13	C16	1.392863
C13	C17	1.380123
C14	C26	1.519883
C14	C23	1.517070
C14	H32	1.093201
C15	C18	1.389328
C15	C17	1.391695
C16	C21	1.386150
C17	H33	1.082833
C18	H34	1.081665
C18	C21	1.380522
C20	C25	1.381209
C20	C24	1.392067
C21	H35	1.080211
C22	C29	1.498058
C22	C28	1.386820
C22	C27	1.390444
C23	H38	1.089018
C23	H36	1.088036
C23	H37	1.089811
C24	C27	1.382415
C25	C28	1.385251
C25	H39	1.081840
C27	H40	1.082723
C28	H41	1.080530
C30	C31	1.505679
C30	H42	1.091389
C30	H43	1.091535
C31	H45	1.089649
C31	H44	1.090455
C31	H46	1.090577

Solvation input


CPCM Dielectric	-0.04528162Eh
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	-2074.25675878	Eh
Nuclear Repulsion	3196.50497965	Eh
Electronic Energy	-5270.76173843	Eh
One Electron Energy	-9206.73511145	Eh
Two Electron Energy	3935.97337302	Eh
Potential Energy	-4141.78017599	Eh
Kinetic Energy	2067.52341721	Eh
Virial Ratio	2.00325672
Dispersion correction	-0.022828054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.17748	-34.42761	-1.25013
y	-59.71703	58.84006	-0.87697
z	11.93720	-10.02856	1.90863
μ [Debye]			6.21300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25675878	Eh
Final Single Point Energy	-2074.27958683
CPCM Dielectric	-0.04528162	Eh
Nuclear Repulsion	3196.50497965	Eh
Dispersion correction	-0.022828054	Eh

Report data

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