lactofen_CONF191_gas

Title:	lactofen_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363438
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_CONF191_gas
Cl	-1.726721	0.622467	1.861242
F	-6.223717	3.964081	0.490830
F	-4.865678	4.772360	1.949515
F	-4.934721	5.599851	-0.038966
O	2.674700	-2.579586	0.544633
O	-1.269588	0.606574	-1.067043
O	2.654658	-5.964797	-0.494044
O	3.174508	-2.384389	-1.635578
O	1.057409	-4.393348	-0.610938
O	4.693504	1.616793	0.387046
O	4.696979	-0.514591	0.203194
N	4.152307	0.562980	0.165570
C	2.083003	-0.596819	-0.506563
C	3.116895	-3.925141	0.551590
C	0.047684	0.651843	-0.745445
C	2.736582	0.581852	-0.165475
C	0.731783	-0.555011	-0.797005
C	0.705958	1.828883	-0.411003
C	2.747280	-1.936566	-0.614366
C	-2.111787	1.578929	-0.628546
C	2.055571	1.787725	-0.122985
C	-3.949066	3.481586	0.212310
C	3.156043	-4.377616	2.001020
C	-2.437692	1.689334	0.720292
C	-2.702996	2.429174	-1.548821
C	2.143046	-4.763822	-0.265185
C	-3.354229	2.638594	1.138906
C	-3.625638	3.373380	-1.133938
C	-4.994076	4.461886	0.657501
C	1.881759	-6.885422	-1.274460
C	2.022923	-6.620881	-2.757764
H	4.114444	-4.002380	0.109396
H	0.201110	-1.464532	-1.049313
H	0.180626	2.773799	-0.374458
H	2.578080	2.696576	0.136252
H	3.835419	-3.744985	2.570353
H	3.513879	-5.403127	2.067074
H	2.169250	-4.323474	2.460288
H	-2.444612	2.332250	-2.594784
H	-3.594845	2.702737	2.190710
H	-4.080880	4.024076	-1.867717
H	0.835204	-6.852156	-0.967501
H	2.280005	-7.865783	-1.016146
H	1.600571	-5.657495	-3.037323
H	1.492181	-7.393407	-3.315092
H	3.067602	-6.644430	-3.066011

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	1.716232
F2	C29	1.337014
F3	C29	1.334983
F4	C29	1.335498
O5	C19	1.327411
O5	C14	1.416370
O6	C15	1.356717
O6	C20	1.359063
O7	C26	1.325317
O7	C30	1.433169
O8	C19	1.194129
O9	C26	1.198083
O10	N12	1.205184
O11	N12	1.207991
N12	C16	1.454037
C13	C16	1.390242
C13	C19	1.499269
C13	C17	1.382715
C14	C26	1.522790
C14	C23	1.518919
C14	H32	1.093895
C15	C18	1.389460
C15	C17	1.388217
C16	C21	1.385536
C17	H33	1.082821
C18	H34	1.081747
C18	C21	1.380617
C20	C24	1.392037
C20	C25	1.385406
C21	H35	1.079921
C22	C27	1.386740
C22	C29	1.500410
C22	C28	1.388776
C23	H36	1.088997
C23	H37	1.088156
C23	H38	1.089779
C24	C27	1.384331
C25	H39	1.081756
C25	C28	1.383807
C27	H40	1.080880
C28	H41	1.081241
C30	H43	1.089235
C30	C31	1.513308
C30	H42	1.091150
C31	H44	1.088415
C31	H46	1.089461
C31	H45	1.090458

Total SCF energy

	Value	Units
Total Energy	-2074.24273952	Eh
Nuclear Repulsion	3235.62792492	Eh
Electronic Energy	-5309.87066444	Eh
One Electron Energy	-9284.47267885	Eh
Two Electron Energy	3974.60201441	Eh
Potential Energy	-4141.85741723	Eh
Kinetic Energy	2067.61467771	Eh
Virial Ratio	2.00320566
Dispersion correction	-0.023431681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.34687	-33.32675	-0.97988
y	-50.37794	49.71761	-0.66034
z	-11.92787	11.84234	-0.08553
μ [Debye]			3.01127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24273952	Eh
Final Single Point Energy	-2074.2661712
Nuclear Repulsion	3235.62792492	Eh
Dispersion correction	-0.023431681	Eh

Report data

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