lactofen_CONF88_gas

Title:	lactofen_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363343
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_CONF88_gas
Cl	-0.324020	2.355610	2.623432
F	-5.074653	0.442813	-0.830416
F	-5.001305	0.467724	1.322329
F	-5.693567	2.194477	0.245561
O	1.922789	-1.787226	0.486902
O	0.430812	3.293530	-0.064692
O	-0.478502	-4.152912	-0.594770
O	2.212127	-1.661880	-1.736018
O	-0.616183	-1.931469	-0.367080
O	4.796380	-1.133989	-0.299515
O	5.990527	0.614328	-0.620812
N	4.936239	0.057482	-0.442678
C	2.488862	0.285009	-0.401983
C	1.373171	-3.087064	0.365386
C	1.489368	2.452671	-0.161831
C	3.740607	0.878701	-0.374567
C	1.356963	1.077733	-0.292303
C	2.749155	3.044059	-0.141918
C	2.239828	-1.171642	-0.647244
C	-0.825667	2.772927	0.014123
C	3.873052	2.255022	-0.249787
C	-3.393781	1.741959	0.164136
C	1.307053	-3.684373	1.760626
C	-1.318462	2.302690	1.225440
C	-1.623995	2.735152	-1.117188
C	-0.015592	-2.962610	-0.249398
C	-2.602115	1.787243	1.301338
C	-2.907202	2.225733	-1.044104
C	-4.793975	1.205432	0.230036
C	-1.791457	-4.209660	-1.167671
C	-2.103495	-5.656145	-1.463719
H	1.996638	-3.713172	-0.279128
H	0.384180	0.603144	-0.319952
H	2.838304	4.116435	-0.036378
H	4.854655	2.705119	-0.228741
H	2.305363	-3.731196	2.192930
H	0.909513	-4.696469	1.718998
H	0.674895	-3.089059	2.419015
H	-1.229149	3.104985	-2.054050
H	-2.961646	1.417437	2.250986
H	-3.514856	2.196516	-1.938079
H	-1.817652	-3.605499	-2.076881
H	-2.516497	-3.784238	-0.470404
H	-1.392859	-6.083086	-2.170561
H	-3.097588	-5.729077	-1.904326
H	-2.094962	-6.262004	-0.558117

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	1.716420
F2	C29	1.336011
F3	C29	1.334280
F4	C29	1.337055
O5	C14	1.416483
O5	C19	1.328813
O6	C15	1.355367
O6	C20	1.362343
O7	C26	1.323022
O7	C30	1.433627
O8	C19	1.194374
O9	C26	1.199087
O10	N12	1.208164
O11	N12	1.205542
N12	C16	1.452094
C13	C16	1.385672
C13	C17	1.386231
C13	C19	1.498000
C14	C26	1.523847
C14	C23	1.519159
C14	H32	1.093673
C15	C18	1.391833
C15	C17	1.387447
C16	C21	1.388298
C17	H33	1.082731
C18	H34	1.081238
C18	C21	1.377447
C20	C25	1.385142
C20	C24	1.389697
C21	H35	1.080081
C22	C29	1.500915
C22	C27	1.386367
C22	C28	1.389475
C23	H36	1.088899
C23	H38	1.089724
C23	H37	1.088168
C24	C27	1.385356
C25	H39	1.081846
C25	C28	1.382559
C27	H40	1.080671
C28	H41	1.081336
C30	H42	1.091952
C30	C31	1.509083
C30	H43	1.092176
C31	H45	1.089805
C31	H44	1.089453
C31	H46	1.089611

Total SCF energy

	Value	Units
Total Energy	-2074.24457172	Eh
Nuclear Repulsion	3380.20859704	Eh
Electronic Energy	-5454.45316875	Eh
One Electron Energy	-9573.81365883	Eh
Two Electron Energy	4119.36049008	Eh
Potential Energy	-4141.85237519	Eh
Kinetic Energy	2067.60780347	Eh
Virial Ratio	2.00320988
Dispersion correction	-0.024096440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51223	-12.87975	-1.36752
y	-32.27473	32.24636	-0.02838
z	-7.91294	8.20858	0.29563
μ [Debye]			3.55700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24457172	Eh
Final Single Point Energy	-2074.26866816
Nuclear Repulsion	3380.20859704	Eh
Dispersion correction	-0.024096440	Eh

Report data

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