lactofen_CONF85_gas

Title:	lactofen_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363345
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_CONF85_gas
Cl	-0.575278	1.956603	2.560624
F	-5.100622	0.143429	-1.301019
F	-4.968247	-0.249370	0.812568
F	-5.797697	1.606911	0.108645
O	2.322743	-1.979503	0.281178
O	0.250123	3.114069	-0.016110
O	-0.244631	-2.372328	0.146867
O	1.920940	-1.588086	-1.888610
O	-0.029651	-4.435097	-0.710969
O	4.827067	-1.043999	-0.756821
O	5.938631	0.653570	-0.074540
N	4.911056	0.097099	-0.369815
C	2.456048	0.226701	-0.462696
C	1.922372	-3.334729	0.113388
C	1.352680	2.328493	-0.095027
C	3.675107	0.853504	-0.259486
C	1.291973	0.973423	-0.381083
C	2.579284	2.952782	0.105686
C	2.252964	-1.218296	-0.801025
C	-0.976235	2.522680	-0.038111
C	3.738028	2.212263	0.022652
C	-3.476982	1.328039	-0.090804
C	2.221721	-4.061710	1.411239
C	-1.495957	1.941516	1.113680
C	-1.713821	2.511067	-1.209666
C	0.441636	-3.446978	-0.225331
C	-2.747204	1.348906	1.089019
C	-2.964331	1.919331	-1.237933
C	-4.841228	0.703193	-0.115906
C	-1.650097	-2.347701	-0.127673
C	-1.939040	-1.894314	-1.541373
H	2.476321	-3.796041	-0.707947
H	0.344199	0.478089	-0.543377
H	2.616300	4.011064	0.323991
H	4.695107	2.689273	0.173621
H	3.287766	-4.018853	1.629105
H	1.935812	-5.107908	1.319860
H	1.678900	-3.625127	2.248964
H	-1.298704	2.965351	-2.099341
H	-3.131266	0.900716	1.994916
H	-3.522623	1.910634	-2.163481
H	-2.060633	-1.642957	0.594967
H	-2.089234	-3.327065	0.066393
H	-1.550094	-2.596321	-2.276706
H	-1.509822	-0.912280	-1.742083
H	-3.017137	-1.820935	-1.685169

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	1.715087
F2	C29	1.336082
F3	C29	1.336254
F4	C29	1.334902
O5	C14	1.423056
O5	C19	1.324941
O6	C15	1.356093
O6	C20	1.361682
O7	C30	1.432241
O7	C26	1.328295
O8	C19	1.195753
O9	C26	1.197637
O10	N12	1.207863
O11	N12	1.205304
N12	C16	1.453235
C13	C16	1.385742
C13	C17	1.385397
C13	C19	1.497907
C14	C23	1.517408
C14	C26	1.523125
C14	H32	1.092822
C15	C17	1.386264
C15	C18	1.390892
C16	C21	1.389168
C17	H33	1.081652
C18	C21	1.377661
C18	H34	1.081198
C20	C24	1.390858
C20	C25	1.384453
C21	H35	1.079968
C22	C29	1.500743
C22	C28	1.388648
C22	C27	1.387441
C23	H36	1.088923
C23	H38	1.089515
C23	H37	1.088404
C24	C27	1.384707
C25	C28	1.383736
C25	H39	1.081766
C27	H40	1.081216
C28	H41	1.080928
C30	H42	1.089685
C30	H43	1.090714
C30	C31	1.512480
C31	H45	1.090368
C31	H44	1.088489
C31	H46	1.090117

Total SCF energy

	Value	Units
Total Energy	-2074.24072282	Eh
Nuclear Repulsion	3480.02145027	Eh
Electronic Energy	-5554.26217309	Eh
One Electron Energy	-9772.12193341	Eh
Two Electron Energy	4217.85976032	Eh
Potential Energy	-4141.86353833	Eh
Kinetic Energy	2067.62281550	Eh
Virial Ratio	2.00320073
Dispersion correction	-0.028826517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92888	-16.04649	-1.11761
y	-17.79701	19.36710	1.57009
z	-5.69877	6.36561	0.66684
μ [Debye]			5.18361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24072282	Eh
Final Single Point Energy	-2074.26954934
Nuclear Repulsion	3480.02145027	Eh
Dispersion correction	-0.028826517	Eh

Report data

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