lactofen_CONF370_gas

Title:	lactofen_CONF370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363377
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_CONF370_gas
Cl	-0.673713	0.723101	2.546183
F	-5.171493	0.745185	-1.824771
F	-4.897679	-0.706101	-0.255120
F	-5.753844	1.213293	0.192509
O	2.939434	-2.325783	-0.275488
O	0.313040	2.644319	0.524669
O	0.738852	-3.040861	0.842400
O	1.464665	-1.822554	-1.884602
O	0.676221	-5.051229	-0.153045
O	4.828266	-0.953079	-1.758766
O	5.964975	0.243359	-0.390896
N	4.930526	-0.113612	-0.897618
C	2.476633	-0.073010	-0.642315
C	2.633069	-3.707660	-0.412262
C	1.403437	1.911280	0.187532
C	3.707108	0.543959	-0.465761
C	1.322618	0.626867	-0.331139
C	2.640473	2.512372	0.386203
C	2.258886	-1.494522	-1.051383
C	-0.927024	2.142186	0.270040
C	3.790725	1.827241	0.052079
C	-3.456629	1.144842	-0.271222
C	3.664148	-4.484171	0.385036
C	-1.524652	1.241290	1.147095
C	-1.604370	2.546982	-0.866056
C	1.225738	-4.013685	0.085248
C	-2.788840	0.747833	0.879672
C	-2.869593	2.054807	-1.137429
C	-4.826441	0.597051	-0.545384
C	-0.588314	-3.183831	1.358266
C	-1.635240	-2.799317	0.335501
H	2.675690	-4.006560	-1.462756
H	0.368843	0.141731	-0.486755
H	2.695099	3.514447	0.788780
H	4.755201	2.296685	0.180506
H	3.640938	-4.214991	1.440590
H	4.662907	-4.285415	-0.000989
H	3.469452	-5.550969	0.294380
H	-1.131614	3.249176	-1.539365
H	-3.231793	0.040615	1.567733
H	-3.378559	2.376524	-2.034393
H	-0.621567	-2.511956	2.215108
H	-0.745883	-4.202501	1.716065
H	-2.623796	-2.834425	0.794893
H	-1.639349	-3.478751	-0.514731
H	-1.476126	-1.786439	-0.034676

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	1.717575
F2	C29	1.333355
F3	C29	1.336987
F4	C29	1.335783
O5	C14	1.422023
O5	C19	1.325199
O6	C20	1.361886
O6	C15	1.356456
O7	C26	1.325415
O7	C30	1.431058
O8	C19	1.196932
O9	C26	1.198019
O10	N12	1.206954
O11	N12	1.205935
N12	C16	1.454528
C13	C16	1.387765
C13	C17	1.385066
C13	C19	1.495141
C14	H32	1.093021
C14	C26	1.523728
C14	C23	1.517161
C15	C18	1.389619
C15	C17	1.387540
C16	C21	1.386349
C17	H33	1.081323
C18	C21	1.379900
C18	H34	1.081299
C20	C24	1.392120
C20	C25	1.383247
C21	H35	1.080317
C22	C27	1.388566
C22	C28	1.386709
C22	C29	1.500541
C23	H37	1.089054
C23	H38	1.088202
C23	H36	1.089583
C24	C27	1.383180
C25	C28	1.384438
C25	H39	1.081628
C27	H40	1.081570
C28	H41	1.080321
C30	C31	1.513259
C30	H43	1.091117
C30	H42	1.089358
C31	H44	1.090650
C31	H45	1.088367
C31	H46	1.090078

Total SCF energy

	Value	Units
Total Energy	-2074.24010035	Eh
Nuclear Repulsion	3452.22106420	Eh
Electronic Energy	-5526.46116455	Eh
One Electron Energy	-9716.72901779	Eh
Two Electron Energy	4190.26785325	Eh
Potential Energy	-4141.86407872	Eh
Kinetic Energy	2067.62397837	Eh
Virial Ratio	2.00319987
Dispersion correction	-0.027915483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02286	-21.71653	-0.69367
y	-18.71975	20.26266	1.54291
z	1.29384	-0.33018	0.96366
μ [Debye]			4.94862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24010035	Eh
Final Single Point Energy	-2074.26801583
Nuclear Repulsion	3452.2210642	Eh
Dispersion correction	-0.027915483	Eh

Report data

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