lactofen_CONF363_gas

Title:	lactofen_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363378
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_CONF363_gas
Cl	-0.879626	1.010736	2.320634
F	-5.779161	1.637911	-0.227545
F	-5.194679	1.161577	-2.244225
F	-5.015832	-0.317050	-0.688142
O	2.735871	-2.239958	-0.116548
O	0.285226	2.841150	0.310679
O	0.365783	-2.887277	0.639661
O	1.579942	-1.694460	-1.959396
O	0.441007	-4.944073	-0.254608
O	4.883588	-0.990207	-1.342910
O	5.886920	0.180590	0.145596
N	4.911776	-0.138296	-0.488453
C	2.451824	0.021092	-0.567208
C	2.420761	-3.614226	-0.292100
C	1.372570	2.054759	0.118226
C	3.675575	0.581850	-0.229626
C	1.299427	0.773077	-0.408735
C	2.599428	2.600555	0.476533
C	2.234404	-1.392740	-1.004700
C	-0.949747	2.365850	-0.007598
C	3.750638	1.863054	0.294814
C	-3.487273	1.461218	-0.655214
C	3.319170	-4.407189	0.639547
C	-1.629418	1.514514	0.859753
C	-1.544331	2.758428	-1.193028
C	0.955700	-3.895770	0.015109
C	-2.897413	1.067096	0.538835
C	-2.814329	2.312050	-1.518255
C	-4.875426	0.983281	-0.962237
C	-1.010390	-3.033314	1.006384
C	-1.180647	-3.820215	2.287461
H	2.597963	-3.919768	-1.326674
H	0.352041	0.332727	-0.688554
H	2.645330	3.601001	0.884212
H	4.710273	2.288160	0.550393
H	4.364767	-4.230943	0.391389
H	3.115833	-5.470288	0.528980
H	3.159854	-4.129496	1.681293
H	-1.005597	3.418363	-1.859673
H	-3.411525	0.408122	1.225785
H	-3.261773	2.626143	-2.450156
H	-1.570830	-3.488318	0.188190
H	-1.365075	-2.011037	1.136328
H	-0.871754	-4.857112	2.168910
H	-2.232531	-3.818710	2.575405
H	-0.612703	-3.374378	3.103809

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	1.717601
F2	C29	1.336058
F3	C29	1.333119
F4	C29	1.336302
O5	C19	1.325919
O5	C14	1.420819
O6	C20	1.361018
O6	C15	1.355642
O7	C26	1.324811
O7	C30	1.431665
O8	C19	1.196160
O9	C26	1.198581
O10	N12	1.206915
O11	N12	1.206073
N12	C16	1.453889
C13	C16	1.387796
C13	C17	1.385140
C13	C19	1.495858
C14	H32	1.093206
C14	C26	1.523170
C14	C23	1.517859
C15	C17	1.387713
C15	C18	1.389769
C16	C21	1.386418
C17	H33	1.081548
C18	C21	1.379208
C18	H34	1.081296
C20	C24	1.392488
C20	C25	1.383073
C21	H35	1.080248
C22	C27	1.388892
C22	C28	1.386221
C22	C29	1.499885
C23	H38	1.089830
C23	H36	1.088999
C23	H37	1.088003
C24	C27	1.382383
C25	C28	1.384890
C25	H39	1.081741
C27	H40	1.081877
C28	H41	1.080417
C30	H43	1.089834
C30	H42	1.091129
C30	C31	1.513063
C31	H46	1.089842
C31	H44	1.088405
C31	H45	1.090584

Total SCF energy

	Value	Units
Total Energy	-2074.24054142	Eh
Nuclear Repulsion	3415.27836374	Eh
Electronic Energy	-5489.51890515	Eh
One Electron Energy	-9642.87144127	Eh
Two Electron Energy	4153.35253611	Eh
Potential Energy	-4141.86632941	Eh
Kinetic Energy	2067.62578799	Eh
Virial Ratio	2.00319920
Dispersion correction	-0.025863439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.51585	-22.28807	-0.77223
y	-22.95498	24.47081	1.51583
z	7.92279	-6.96300	0.95979
μ [Debye]			4.96482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24054142	Eh
Final Single Point Energy	-2074.26640485
Nuclear Repulsion	3415.27836374	Eh
Dispersion correction	-0.025863439	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License