lactofen_CONF35_gas

Title:	lactofen_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363386
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_CONF35_gas
Cl	-0.499019	2.453038	-2.405080
F	-5.261335	0.485237	1.180347
F	-5.694286	1.925325	-0.356778
F	-4.916080	-0.002359	-0.889688
O	2.163827	-1.837279	1.173914
O	0.373352	3.116822	0.335689
O	-0.212752	-4.333207	0.388924
O	2.238175	-1.871340	-1.067653
O	-0.437130	-2.111778	0.580266
O	4.915600	-1.128842	0.089919
O	6.014660	0.650502	-0.368590
N	4.995619	0.059423	-0.113160
C	2.548300	0.183703	0.082963
C	1.648278	-3.157154	1.189920
C	1.462048	2.319419	0.208057
C	3.768655	0.831516	-0.024920
C	1.389705	0.934118	0.210230
C	2.689489	2.964618	0.094250
C	2.348360	-1.297021	-0.026277
C	-0.871425	2.569485	0.258180
C	3.841531	2.218053	-0.019967
C	-3.432971	1.515842	0.118580
C	1.699453	-3.648026	2.626342
C	-1.417695	2.223250	-0.974828
C	-1.611532	2.390698	1.412675
C	0.215318	-3.114243	0.672134
C	-2.695269	1.697679	-1.043641
C	-2.893400	1.870236	1.346435
C	-4.830097	0.975756	0.016458
C	-1.549737	-4.477869	-0.111369
C	-1.646810	-4.142655	-1.583959
H	2.243597	-3.813742	0.549688
H	0.441518	0.419792	0.304730
H	2.732328	4.045007	0.096262
H	4.798955	2.710768	-0.104597
H	2.726986	-3.637741	2.986723
H	1.330196	-4.669843	2.688413
H	1.097819	-3.020468	3.283059
H	-1.176205	2.663848	2.364609
H	-3.097932	1.428755	-2.010605
H	-3.453745	1.734867	2.260247
H	-2.237043	-3.866869	0.475954
H	-1.792742	-5.524941	0.063771
H	-0.954825	-4.743704	-2.172951
H	-1.442408	-3.090977	-1.774317
H	-2.657035	-4.355375	-1.934951

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	1.715339
F2	C29	1.334621
F3	C29	1.337090
F4	C29	1.336115
O5	C14	1.417080
O5	C19	1.329056
O6	C15	1.355507
O6	C20	1.362004
O7	C26	1.322621
O7	C30	1.434834
O8	C19	1.194340
O9	C26	1.199610
O10	N12	1.208146
O11	N12	1.205431
N12	C16	1.452362
C13	C16	1.385845
C13	C17	1.386240
C13	C19	1.498150
C14	C26	1.524243
C14	C23	1.518842
C14	H32	1.093348
C15	C17	1.387190
C15	C18	1.391347
C16	C21	1.388460
C17	H33	1.082830
C18	H34	1.081240
C18	C21	1.377536
C20	C25	1.382961
C20	C24	1.392336
C21	H35	1.080088
C22	C29	1.501360
C22	C28	1.387213
C22	C27	1.388534
C23	H36	1.088946
C23	H38	1.089527
C23	H37	1.088262
C24	C27	1.383169
C25	H39	1.081804
C25	C28	1.385083
C27	H40	1.081424
C28	H41	1.080446
C30	H43	1.089075
C30	H42	1.091173
C30	C31	1.513378
C31	H45	1.088137
C31	H44	1.089502
C31	H46	1.090413

Total SCF energy

	Value	Units
Total Energy	-2074.24372172	Eh
Nuclear Repulsion	3398.14096958	Eh
Electronic Energy	-5472.38469130	Eh
One Electron Energy	-9609.71012721	Eh
Two Electron Energy	4137.32543591	Eh
Potential Energy	-4141.85083232	Eh
Kinetic Energy	2067.60711059	Eh
Virial Ratio	2.00320980
Dispersion correction	-0.024609993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.31489	-15.55990	-1.24501
y	-28.40560	28.44348	0.03789
z	10.14871	-9.02456	1.12414
μ [Debye]			4.26476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24372172	Eh
Final Single Point Energy	-2074.26833172
Nuclear Repulsion	3398.14096958	Eh
Dispersion correction	-0.024609993	Eh

Report data

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