lactofen_CONF37_water

Title:	lactofen_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363067
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_CONF37_water
Cl	-0.299250	2.275346	2.354213
F	-5.586118	0.923376	-0.713018
F	-5.150605	0.525353	1.353669
F	-5.745973	2.496200	0.741241
O	1.875145	-1.828468	0.645218
O	0.291429	3.143495	-0.415437
O	0.343694	-4.749551	-0.619107
O	2.414655	-1.896068	-1.528642
O	-0.407384	-2.637114	-0.578217
O	4.761416	-1.149627	0.044624
O	5.942301	0.605582	-0.238377
N	4.878109	0.041519	-0.150491
C	2.440158	0.184832	-0.368279
C	1.582948	-3.226755	0.644063
C	1.371942	2.328714	-0.374856
C	3.671360	0.822522	-0.271104
C	1.283124	0.941987	-0.421348
C	2.608128	2.962393	-0.299669
C	2.281291	-1.297666	-0.494697
C	-0.970249	2.645626	-0.231460
C	3.758313	2.207822	-0.248072
C	-3.581893	1.809881	0.149915
C	1.255891	-3.616835	2.071970
C	-1.395466	2.235207	1.027974
C	-1.850974	2.628863	-1.297582
C	0.394253	-3.482711	-0.267453
C	-2.699210	1.815919	1.221774
C	-3.160397	2.219693	-1.108270
C	-5.014015	1.432084	0.380986
C	-0.725474	-5.192090	-1.480967
C	-0.426090	-4.898919	-2.931689
H	2.450958	-3.788267	0.290284
H	0.324552	0.444419	-0.507388
H	2.663115	4.041938	-0.267149
H	4.715107	2.702967	-0.167707
H	0.385487	-3.076993	2.443698
H	2.104875	-3.407932	2.721199
H	1.049703	-4.684003	2.127182
H	-1.512627	2.951140	-2.273332
H	-3.011366	1.507161	2.210226
H	-3.834588	2.225057	-1.953476
H	-1.668864	-4.746564	-1.164909
H	-0.785483	-6.264311	-1.307238
H	-0.388995	-3.830244	-3.139166
H	-1.215350	-5.329498	-3.548107
H	0.518115	-5.347412	-3.239971

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	1.721107
F2	C29	1.335264
F3	C29	1.336761
F4	C29	1.340854
O5	C14	1.428491
O5	C19	1.321405
O6	C20	1.368778
O6	C15	1.353892
O7	C26	1.315713
O7	C30	1.442832
O8	C19	1.202045
O9	C26	1.205915
O10	N12	1.212648
O11	N12	1.207641
N12	C16	1.442483
C13	C16	1.389946
C13	C17	1.383773
C13	C19	1.496336
C14	C23	1.515931
C14	C26	1.519661
C14	H32	1.092656
C15	C17	1.390346
C15	C18	1.391171
C16	C21	1.388217
C17	H33	1.083438
C18	H34	1.081434
C18	C21	1.376577
C20	C24	1.391196
C20	C25	1.382958
C21	H35	1.080316
C22	C27	1.388541
C22	C28	1.388753
C22	C29	1.499032
C23	H37	1.088996
C23	H36	1.089594
C23	H38	1.088306
C24	C27	1.383152
C25	H39	1.081864
C25	C28	1.384864
C27	H40	1.081578
C28	H41	1.081173
C30	H42	1.090124
C30	C31	1.510025
C30	H43	1.087861
C31	H44	1.089261
C31	H45	1.090092
C31	H46	1.089820

Solvation input


CPCM Dielectric	-0.04323000Eh
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	-2074.25573209	Eh
Nuclear Repulsion	3352.39362074	Eh
Electronic Energy	-5426.64935283	Eh
One Electron Energy	-9518.85322045	Eh
Two Electron Energy	4092.20386762	Eh
Potential Energy	-4141.78538823	Eh
Kinetic Energy	2067.52965614	Eh
Virial Ratio	2.00325319
Dispersion correction	-0.023955263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61330	-19.19391	-1.58061
y	-32.30403	32.61643	0.31239
z	-11.88710	11.99979	0.11268
μ [Debye]			4.10531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25573209	Eh
Final Single Point Energy	-2074.27968735
CPCM Dielectric	-0.04323	Eh
Nuclear Repulsion	3352.39362074	Eh
Dispersion correction	-0.023955263	Eh

Report data

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