lactofen_CONF89_gas

Title:	lactofen_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363342
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_CONF89_gas
Cl	-0.208332	2.612049	2.356374
F	-5.062533	0.980846	1.460556
F	-5.671559	2.547530	0.115511
F	-5.178271	0.603981	-0.656350
O	1.856493	-1.766616	0.631147
O	0.459017	3.294549	-0.436219
O	-0.481500	-4.285767	-0.226375
O	2.130974	-1.824906	-1.596594
O	-0.677218	-2.055629	-0.215601
O	4.704967	-1.245952	-0.138989
O	5.965896	0.463663	-0.399252
N	4.885855	-0.062871	-0.303797
C	2.444801	0.219327	-0.424449
C	1.337852	-3.084716	0.625489
C	1.495318	2.422146	-0.411480
C	3.709264	0.785967	-0.372318
C	1.330847	1.044526	-0.441473
C	2.767009	2.984871	-0.374882
C	2.171986	-1.249260	-0.550858
C	-0.808564	2.830171	-0.258204
C	3.872642	2.164745	-0.355363
C	-3.411033	1.950975	0.090947
C	1.281723	-3.555647	2.068683
C	-1.263688	2.484753	1.008813
C	-1.659069	2.736075	-1.347300
C	-0.051552	-3.054499	0.001428
C	-2.565529	2.044801	1.184088
C	-2.960222	2.303023	-1.174994
C	-4.834901	1.514151	0.259377
C	-1.790816	-4.436823	-0.790037
C	-2.057606	-5.914028	-0.946141
H	1.979914	-3.749721	0.040687
H	0.346880	0.593462	-0.481461
H	2.877254	4.060190	-0.351505
H	4.863068	2.593206	-0.315416
H	2.278813	-3.534245	2.505848
H	0.912928	-4.578266	2.118042
H	0.629430	-2.921440	2.668734
H	-1.292496	3.007022	-2.328227
H	-2.898713	1.777491	2.176619
H	-3.612620	2.231478	-2.034559
H	-1.833711	-3.923191	-1.752648
H	-2.529636	-3.969212	-0.135524
H	-1.335423	-6.383593	-1.613095
H	-3.049790	-6.060406	-1.372308
H	-2.027253	-6.430672	0.012723

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	1.716363
F2	C29	1.333815
F3	C29	1.337373
F4	C29	1.335990
O5	C14	1.416477
O5	C19	1.328280
O6	C15	1.354850
O6	C20	1.361653
O7	C26	1.323922
O7	C30	1.433472
O8	C19	1.194410
O9	C26	1.198458
O10	N12	1.208124
O11	N12	1.205337
N12	C16	1.452442
C13	C17	1.386411
C13	C16	1.386602
C13	C19	1.499051
C14	C26	1.523420
C14	C23	1.519123
C14	H32	1.093832
C15	C18	1.391114
C15	C17	1.387727
C16	C21	1.388527
C17	H33	1.083166
C18	C21	1.376740
C18	H34	1.081208
C20	C25	1.385043
C20	C24	1.389886
C21	H35	1.079870
C22	C29	1.498861
C22	C27	1.385149
C22	C28	1.389163
C23	H36	1.088926
C23	H38	1.089847
C23	H37	1.088208
C24	C27	1.385305
C25	H39	1.081668
C25	C28	1.382108
C27	H40	1.080548
C28	H41	1.081478
C30	H42	1.091915
C30	C31	1.509198
C30	H43	1.092201
C31	H45	1.089713
C31	H44	1.089434
C31	H46	1.089616

Total SCF energy

	Value	Units
Total Energy	-2074.24429915	Eh
Nuclear Repulsion	3367.64653457	Eh
Electronic Energy	-5441.89083372	Eh
One Electron Energy	-9548.70204141	Eh
Two Electron Energy	4106.81120769	Eh
Potential Energy	-4141.86410542	Eh
Kinetic Energy	2067.61980626	Eh
Virial Ratio	2.00320392
Dispersion correction	-0.023904708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.60804	-12.90952	-1.30148
y	-34.66502	34.68199	0.01697
z	-5.54143	5.79500	0.25356
μ [Debye]			3.37057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24429915	Eh
Final Single Point Energy	-2074.26820386
Nuclear Repulsion	3367.64653457	Eh
Dispersion correction	-0.023904708	Eh

Report data

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