lactofen_CONF353_water

Title:	lactofen_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363071
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_CONF353_water
Cl	-1.964123	0.133305	1.642687
F	-4.977171	5.329395	-0.085409
F	-6.266267	3.679783	0.398599
F	-4.912867	4.452093	1.876988
O	3.150573	-2.476531	0.320568
O	-1.180851	0.452571	-1.177946
O	1.691665	-4.405736	-0.565988
O	3.325203	-2.243541	-1.904425
O	3.334836	-5.925269	-0.555443
O	4.875484	-0.252808	-0.108149
O	4.554079	1.550011	0.988915
N	4.159137	0.631838	0.310574
C	2.226094	-0.567322	-0.615388
C	3.798795	-3.748517	0.295716
C	0.110089	0.551227	-0.776422
C	2.760083	0.583039	-0.038685
C	0.897369	-0.577734	-0.987478
C	0.646632	1.697095	-0.203155
C	2.994505	-1.833745	-0.824384
C	-2.091276	1.377974	-0.742255
C	1.977440	1.707941	0.163768
C	-3.982963	3.204842	0.113047
C	4.120320	-4.115160	1.732021
C	-2.560347	1.335812	0.566056
C	-2.578238	2.325598	-1.623179
C	2.918666	-4.812955	-0.337541
C	-3.504423	2.248556	0.999153
C	-3.531033	3.236976	-1.199250
C	-5.031240	4.170088	0.575694
C	0.752883	-5.324766	-1.162876
C	-0.446769	-4.526804	-1.604615
H	4.722819	-3.690467	-0.285698
H	0.455189	-1.465839	-1.422337
H	0.051181	2.586687	-0.048983
H	2.397565	2.606726	0.591145
H	4.775178	-3.364135	2.171429
H	4.642249	-5.069379	1.761105
H	3.218452	-4.195859	2.338498
H	-2.211828	2.347555	-2.640722
H	-3.852475	2.200980	2.022157
H	-3.900631	3.970107	-1.902678
H	0.481748	-6.078196	-0.420996
H	1.220134	-5.829038	-2.010020
H	-0.921586	-4.008160	-0.771362
H	-1.181647	-5.206054	-2.036228
H	-0.180831	-3.795957	-2.369261

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	1.720651
F2	C29	1.335655
F3	C29	1.340542
F4	C29	1.336752
O5	C19	1.322288
O5	C14	1.427851
O6	C15	1.355537
O6	C20	1.369332
O7	C26	1.312839
O7	C30	1.442984
O8	C19	1.201575
O9	C26	1.207444
O10	N12	1.212881
O11	N12	1.207960
N12	C16	1.442815
C13	C16	1.393220
C13	C19	1.495982
C13	C17	1.379880
C14	H32	1.093267
C14	C23	1.516831
C14	C26	1.519431
C15	C18	1.389074
C15	C17	1.392447
C16	C21	1.385252
C17	H33	1.083216
C18	C21	1.380507
C18	H34	1.081529
C20	C24	1.390497
C20	C25	1.382444
C21	H35	1.080264
C22	C27	1.388765
C22	C29	1.498208
C22	C28	1.388307
C23	H36	1.089017
C23	H37	1.088021
C23	H38	1.089813
C24	C27	1.382734
C25	C28	1.384971
C25	H39	1.081726
C27	H40	1.081638
C28	H41	1.081154
C30	H43	1.090993
C30	C31	1.506998
C30	H42	1.091585
C31	H46	1.090662
C31	H45	1.089824
C31	H44	1.090300

Solvation input


CPCM Dielectric	-0.04626477Eh
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	-2074.25567603	Eh
Nuclear Repulsion	3278.31393861	Eh
Electronic Energy	-5352.56961464	Eh
One Electron Energy	-9368.87068037	Eh
Two Electron Energy	4016.30106573	Eh
Potential Energy	-4141.78337754	Eh
Kinetic Energy	2067.52770150	Eh
Virial Ratio	2.00325412
Dispersion correction	-0.024367347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.00962	-29.99163	-2.98201
y	-39.83481	40.94252	1.10772
z	-8.61974	8.60231	-0.01743
μ [Debye]			8.08585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25567603	Eh
Final Single Point Energy	-2074.28004338
CPCM Dielectric	-0.04626477	Eh
Nuclear Repulsion	3278.31393861	Eh
Dispersion correction	-0.024367347	Eh

Report data

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