lactofen_CONF95_water

Title:	lactofen_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363025
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_CONF95_water
Cl	-0.483486	2.446859	-2.232863
F	-5.907960	1.576622	0.665576
F	-5.544079	1.481554	-1.451755
F	-5.215600	-0.250844	-0.224313
O	2.469339	-2.109838	0.843298
O	0.192628	2.826367	0.624679
O	0.023404	-2.864175	0.550367
O	2.128442	-1.891269	-1.363133
O	0.524994	-5.008750	0.159448
O	4.877423	-1.137675	-0.409886
O	5.952702	0.682736	-0.122850
N	4.923718	0.052715	-0.180727
C	2.476990	0.044932	-0.018365
C	2.285501	-3.524313	0.776867
C	1.307627	2.090363	0.412158
C	3.676649	0.745561	0.031050
C	1.285374	0.721100	0.175150
C	2.511135	2.786266	0.467395
C	2.373241	-1.424748	-0.282947
C	-1.054413	2.311616	0.396876
C	3.695364	2.112717	0.275636
C	-3.665937	1.509808	-0.033872
C	2.675148	-4.093122	2.127261
C	-1.522751	2.128433	-0.899380
C	-1.884428	2.063219	1.475172
C	0.847083	-3.881213	0.445873
C	-2.827934	1.723742	-1.119065
C	-3.193378	1.667446	1.262681
C	-5.083208	1.082500	-0.262686
C	-1.371113	-3.071777	0.247236
C	-2.043091	-1.724025	0.244268
H	2.923692	-3.951217	-0.001242
H	0.350996	0.173442	0.151420
H	2.513684	3.851127	0.655840
H	4.626693	2.658449	0.313237
H	2.574214	-5.176549	2.112470
H	2.049388	-3.698118	2.927327
H	3.716371	-3.859026	2.344629
H	-1.510099	2.205281	2.480127
H	-3.175222	1.596573	-2.135412
H	-3.831506	1.492326	2.117805
H	-1.803991	-3.730041	1.002377
H	-1.463602	-3.557156	-0.725417
H	-1.951717	-1.222204	1.207508
H	-3.103290	-1.863254	0.039839
H	-1.636712	-1.075290	-0.532538

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	1.720362
F2	C29	1.336429
F3	C29	1.336238
F4	C29	1.340450
O5	C14	1.427918
O5	C19	1.321745
O6	C20	1.368201
O6	C15	1.352808
O7	C30	1.442104
O7	C26	1.312910
O8	C19	1.201820
O9	C26	1.207112
O10	N12	1.213130
O11	N12	1.207926
N12	C16	1.442243
C13	C16	1.390146
C13	C17	1.383691
C13	C19	1.496906
C14	C23	1.516223
C14	H32	1.093155
C14	C26	1.518546
C15	C18	1.391317
C15	C17	1.389802
C16	C21	1.388988
C17	H33	1.083307
C18	C21	1.375805
C18	H34	1.081410
C20	C25	1.383238
C20	C24	1.390387
C21	H35	1.080098
C22	C27	1.387682
C22	C28	1.388961
C22	C29	1.497867
C23	H36	1.088219
C23	H38	1.089126
C23	H37	1.089821
C24	C27	1.384030
C25	H39	1.081776
C25	C28	1.383885
C27	H40	1.081546
C28	H41	1.081255
C30	H42	1.091299
C30	C31	1.505988
C30	H43	1.090963
C31	H45	1.088668
C31	H44	1.089956
C31	H46	1.090609

Solvation input


CPCM Dielectric	-0.04667283Eh
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	-2074.25630736	Eh
Nuclear Repulsion	3427.66191337	Eh
Electronic Energy	-5501.91822073	Eh
One Electron Energy	-9667.23598048	Eh
Two Electron Energy	4165.31775974	Eh
Potential Energy	-4141.80257478	Eh
Kinetic Energy	2067.54626742	Eh
Virial Ratio	2.00324541
Dispersion correction	-0.027861358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.61994	-18.50781	-1.88787
y	-21.43861	23.67997	2.24135
z	15.49510	-13.11956	2.37553
μ [Debye]			9.58864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25630736	Eh
Final Single Point Energy	-2074.28416872
CPCM Dielectric	-0.04667283	Eh
Nuclear Repulsion	3427.66191337	Eh
Dispersion correction	-0.027861358	Eh

Report data

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