lactofen_CONF122_gas

Title:	lactofen_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363468
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_CONF122_gas
Cl	-0.342957	3.146320	-1.842370
F	-5.657922	1.561882	0.595980
F	-5.097497	1.114718	-1.434331
F	-4.836010	-0.360694	0.110744
O	2.390967	-2.162679	0.643508
O	0.429199	2.856154	0.980026
O	-0.097641	-4.574223	-0.078258
O	1.996968	-1.715745	-1.519486
O	-0.268513	-2.422376	0.525278
O	4.875171	-1.202502	-0.611446
O	6.014591	0.604174	-0.477888
N	4.982729	-0.015496	-0.412949
C	2.552782	0.057399	-0.041332
C	1.897731	-3.480335	0.474352
C	1.503549	2.112548	0.616700
C	3.774776	0.711436	-0.063783
C	1.411750	0.764522	0.303642
C	2.732302	2.763936	0.593550
C	2.326439	-1.373704	-0.423701
C	-0.816771	2.385830	0.693771
C	3.866475	2.060601	0.253370
C	-3.365841	1.464387	0.123240
C	2.271920	-4.271580	1.715532
C	-1.315200	2.469579	-0.600604
C	-1.597661	1.843398	1.701436
C	0.385625	-3.402663	0.302717
C	-2.591009	2.011207	-0.886599
C	-2.871269	1.386435	1.419842
C	-4.744463	0.945180	-0.159421
C	-1.515026	-4.687424	-0.265349
C	-1.961185	-4.133497	-1.600816
H	2.336395	-3.948074	-0.411607
H	0.462643	0.243957	0.329626
H	2.787959	3.816235	0.835260
H	4.824176	2.558943	0.227419
H	3.354041	-4.284370	1.836248
H	1.930378	-5.300556	1.622722
H	1.830606	-3.838417	2.612705
H	-1.197620	1.781652	2.704468
H	-2.958700	2.085507	-1.899805
H	-3.468130	0.961035	2.215249
H	-2.040499	-4.197865	0.556257
H	-1.712902	-5.756718	-0.204440
H	-3.029220	-4.314683	-1.725736
H	-1.441093	-4.619152	-2.425644
H	-1.796147	-3.060000	-1.668927

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	1.716164
F2	C29	1.336173
F3	C29	1.333706
F4	C29	1.336666
O5	C14	1.417079
O5	C19	1.328751
O6	C15	1.356165
O6	C20	1.362200
O7	C26	1.323345
O7	C30	1.434154
O8	C19	1.194273
O9	C26	1.199330
O10	N12	1.208285
O11	N12	1.205383
N12	C16	1.452411
C13	C17	1.385996
C13	C16	1.386195
C13	C19	1.498497
C14	C26	1.523797
C14	C23	1.518754
C14	H32	1.093677
C15	C18	1.390926
C15	C17	1.386941
C16	C21	1.388971
C17	H33	1.082805
C18	H34	1.081136
C18	C21	1.377226
C20	C25	1.385428
C20	C24	1.389551
C21	H35	1.079912
C22	C28	1.389912
C22	C27	1.385334
C22	C29	1.500024
C23	H36	1.088909
C23	H38	1.089636
C23	H37	1.088143
C24	C27	1.385491
C25	H39	1.081628
C25	C28	1.382095
C27	H40	1.080418
C28	H41	1.081610
C30	H43	1.089153
C30	C31	1.513065
C30	H42	1.091250
C31	H46	1.088243
C31	H44	1.090473
C31	H45	1.089357

Total SCF energy

	Value	Units
Total Energy	-2074.24333127	Eh
Nuclear Repulsion	3388.42628139	Eh
Electronic Energy	-5462.66961266	Eh
One Electron Energy	-9590.29470764	Eh
Two Electron Energy	4127.62509499	Eh
Potential Energy	-4141.86680031	Eh
Kinetic Energy	2067.62346905	Eh
Virial Ratio	2.00320168
Dispersion correction	-0.024490246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.39394	-15.50930	-1.11536
y	-32.31642	32.06589	-0.25053
z	8.30493	-7.05506	1.24988
μ [Debye]			4.30532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24333127	Eh
Final Single Point Energy	-2074.26782151
Nuclear Repulsion	3388.42628139	Eh
Dispersion correction	-0.024490246	Eh

Report data

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