lactofen_CONF277_gas

Title:	lactofen_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363398
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_CONF277_gas
Cl	-2.226733	0.109809	1.432533
F	-5.656487	4.978819	-0.529647
F	-6.053068	3.695198	1.154410
F	-4.558302	5.234574	1.303617
O	3.108175	-2.554204	0.288342
O	-1.210074	0.634461	-1.290671
O	1.567294	-4.610427	-0.214267
O	2.857090	-2.465079	-1.937560
O	3.284991	-5.911351	-0.842299
O	4.773513	-0.388674	-0.141656
O	4.422081	1.133155	1.324204
N	4.057778	0.374547	0.460785
C	2.079761	-0.664479	-0.598806
C	3.761551	-3.814523	0.184626
C	0.048235	0.606495	-0.787430
C	2.652701	0.404355	0.085381
C	0.776798	-0.549070	-1.042598
C	0.616316	1.658181	-0.082366
C	2.754684	-1.976012	-0.850575
C	-2.104313	1.553745	-0.837802
C	1.925529	1.550940	0.349556
C	-4.040889	3.353154	0.000301
C	4.229505	-4.195544	1.577379
C	-2.687222	1.417542	0.419785
C	-2.485858	2.596645	-1.663019
C	2.851224	-4.895477	-0.377973
C	-3.651480	2.316037	0.838096
C	-3.456123	3.494605	-1.249199
C	-5.083464	4.320956	0.480257
C	0.607458	-5.539500	-0.729306
C	0.400076	-5.370975	-2.218795
H	4.619614	-3.735362	-0.488023
H	0.311152	-1.365940	-1.577812
H	0.061616	2.564425	0.119919
H	2.384776	2.373142	0.878688
H	4.914650	-3.442673	1.964321
H	4.756121	-5.147327	1.539510
H	3.391519	-4.290102	2.267593
H	-2.030897	2.688650	-2.640142
H	-4.100565	2.185616	1.813281
H	-3.750283	4.295221	-1.912691
H	-0.308748	-5.316667	-0.183558
H	0.905395	-6.561390	-0.489194
H	-0.404939	-6.028465	-2.548615
H	1.294582	-5.628640	-2.782369
H	0.119995	-4.347541	-2.467202

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	1.716937
F2	C29	1.334558
F3	C29	1.336483
F4	C29	1.337316
O5	C19	1.325290
O5	C14	1.423398
O6	C20	1.360087
O6	C15	1.355498
O7	C26	1.325341
O7	C30	1.431687
O8	C19	1.196332
O9	C26	1.198229
O10	N12	1.207360
O11	N12	1.205693
N12	C16	1.454668
C13	C16	1.392400
C13	C19	1.496338
C13	C17	1.381298
C14	C23	1.517867
C14	C26	1.521077
C14	H32	1.093158
C15	C18	1.387759
C15	C17	1.389692
C16	C21	1.383194
C17	H33	1.081923
C18	C21	1.382786
C18	H34	1.081614
C20	C24	1.392788
C20	C25	1.383546
C21	H35	1.080234
C22	C27	1.388939
C22	C29	1.501320
C22	C28	1.386798
C23	H36	1.089019
C23	H37	1.088416
C23	H38	1.089751
C24	C27	1.382776
C25	C28	1.385277
C25	H39	1.081769
C27	H40	1.081514
C28	H41	1.080619
C30	H42	1.089463
C30	C31	1.513270
C30	H43	1.091183
C31	H46	1.089756
C31	H44	1.090469
C31	H45	1.088186

Total SCF energy

	Value	Units
Total Energy	-2074.24161828	Eh
Nuclear Repulsion	3264.68102351	Eh
Electronic Energy	-5338.92264179	Eh
One Electron Energy	-9341.80489411	Eh
Two Electron Energy	4002.88225232	Eh
Potential Energy	-4141.85088813	Eh
Kinetic Energy	2067.60926985	Eh
Virial Ratio	2.00320774
Dispersion correction	-0.024243768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.37833	-32.13761	-1.75928
y	-42.38058	43.00533	0.62476
z	-9.07264	9.16783	0.09519
μ [Debye]			4.75149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24161828	Eh
Final Single Point Energy	-2074.26586205
Nuclear Repulsion	3264.68102351	Eh
Dispersion correction	-0.024243768	Eh

Report data

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