lactofen_CONF16_water

Title:	lactofen_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363126
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_CONF16_water
Cl	-0.348847	2.232688	2.476822
F	-4.832258	-0.138534	-0.473480
F	-5.276945	0.956791	1.322369
F	-5.694176	1.824813	-0.601799
O	1.984738	-1.793703	0.546298
O	0.372394	3.259288	-0.190160
O	-0.187757	-4.438878	-0.363548
O	2.174874	-1.726482	-1.688639
O	-0.535976	-2.227663	-0.242414
O	5.974606	0.599668	-0.344154
O	4.754682	-1.151664	-0.312670
N	4.897341	0.053073	-0.327627
C	2.458882	0.265928	-0.415450
C	1.555169	-3.153801	0.514185
C	1.441203	2.428951	-0.243130
C	3.707195	0.867957	-0.319177
C	1.320756	1.051267	-0.381308
C	2.693561	3.029132	-0.159005
C	2.232220	-1.201147	-0.609304
C	-0.885340	2.721345	-0.116522
C	3.826161	2.246958	-0.199177
C	-3.440793	1.682130	0.031781
C	1.547103	-3.655991	1.945910
C	-1.360368	2.210558	1.085183
C	-1.690217	2.716978	-1.241867
C	0.160776	-3.200431	-0.089858
C	-2.638899	1.685593	1.163809
C	-2.971513	2.201354	-1.168799
C	-4.812438	1.083357	0.077158
C	-1.509684	-4.691282	-0.887161
C	-1.578398	-4.458662	-2.377311
H	2.239664	-3.755169	-0.089349
H	0.350425	0.578577	-0.467809
H	2.775413	4.102549	-0.055358
H	4.796193	2.716410	-0.123526
H	2.543809	-3.571076	2.376419
H	1.263355	-4.706032	1.971197
H	0.847279	-3.093704	2.563932
H	-1.311413	3.119387	-2.171812
H	-2.988798	1.286524	2.105821
H	-3.588422	2.205524	-2.057392
H	-2.243715	-4.089068	-0.350690
H	-1.697209	-5.736597	-0.650700
H	-1.425701	-3.413082	-2.643299
H	-2.568518	-4.749136	-2.730894
H	-0.844699	-5.065414	-2.908066

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	1.720559
F2	C29	1.340378
F3	C29	1.335042
F4	C29	1.337237
O5	C14	1.426684
O5	C19	1.322039
O6	C15	1.354481
O6	C20	1.369927
O7	C26	1.315345
O7	C30	1.444081
O8	C19	1.201761
O9	C26	1.206240
O10	N12	1.208114
O11	N12	1.213246
N12	C16	1.442413
C13	C16	1.389242
C13	C17	1.383204
C13	C19	1.497085
C14	C26	1.520320
C14	C23	1.517266
C14	H32	1.092900
C15	C17	1.389825
C15	C18	1.391292
C16	C21	1.389315
C17	H33	1.082802
C18	C21	1.377023
C18	H34	1.081511
C20	C24	1.389478
C20	C25	1.383563
C21	H35	1.080310
C22	C29	1.497330
C22	C27	1.387276
C22	C28	1.389680
C23	H36	1.089023
C23	H38	1.089895
C23	H37	1.087997
C24	C27	1.384345
C25	C28	1.383086
C25	H39	1.081769
C27	H40	1.081236
C28	H41	1.081754
C30	H43	1.088009
C30	C31	1.509762
C30	H42	1.090534
C31	H45	1.090749
C31	H44	1.089635
C31	H46	1.090029

Solvation input


CPCM Dielectric	-0.04279085Eh
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	-2074.25583389	Eh
Nuclear Repulsion	3390.41145049	Eh
Electronic Energy	-5464.66728439	Eh
One Electron Energy	-9595.03484800	Eh
Two Electron Energy	4130.36756362	Eh
Potential Energy	-4141.78533103	Eh
Kinetic Energy	2067.52949714	Eh
Virial Ratio	2.00325332
Dispersion correction	-0.024365449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.88964	-15.59977	-1.71013
y	-28.93103	29.28830	0.35727
z	-8.51040	8.90888	0.39847
μ [Debye]			4.55468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25583389	Eh
Final Single Point Energy	-2074.28019934
CPCM Dielectric	-0.04279085	Eh
Nuclear Repulsion	3390.41145049	Eh
Dispersion correction	-0.024365449	Eh

Report data

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