lactofen_CONF321_gas

Title:	lactofen_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363388
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_CONF321_gas
Cl	-0.354000	1.989141	2.530835
F	-5.425466	0.452166	-0.851639
F	-4.496917	-0.999446	0.436049
F	-5.364671	0.772736	1.279924
O	2.362435	-2.031910	-1.320014
O	0.350105	2.825072	-0.211024
O	-0.146429	-2.488809	-0.733837
O	2.297865	-2.129401	0.920614
O	0.224615	-4.661283	-0.314423
O	6.091795	0.528734	0.201177
O	5.020410	-1.288715	-0.164454
N	5.079097	-0.093861	0.005072
C	2.628217	-0.039552	-0.145580
C	1.924630	-3.386273	-1.432770
C	1.472259	2.064939	-0.153309
C	3.828531	0.643403	-0.040880
C	1.446290	0.680190	-0.212693
C	2.680346	2.745528	-0.046182
C	2.466449	-1.529501	-0.099728
C	-0.862515	2.216093	-0.104043
C	3.857199	2.031320	0.007371
C	-3.350759	1.014187	0.100502
C	2.972329	-4.403063	-1.025586
C	-1.329046	1.783125	1.135345
C	-1.645411	2.048757	-1.231597
C	0.585834	-3.599132	-0.730099
C	-2.571014	1.184931	1.237299
C	-2.891681	1.450959	-1.132803
C	-4.669246	0.314759	0.237039
C	-1.412763	-2.507774	-0.063728
C	-1.267059	-2.285224	1.425823
H	1.728526	-3.493460	-2.504305
H	0.512381	0.142652	-0.308450
H	2.688743	3.825801	-0.002145
H	4.800506	2.550653	0.090138
H	3.913135	-4.185016	-1.528893
H	2.650272	-5.397347	-1.329060
H	3.143692	-4.415302	0.047198
H	-1.273282	2.391462	-2.187738
H	-2.915881	0.854236	2.207802
H	-3.490088	1.328612	-2.024084
H	-1.935707	-3.442459	-0.270420
H	-1.976387	-1.696438	-0.522528
H	-2.258294	-2.238493	1.877237
H	-0.752571	-1.349700	1.646847
H	-0.718842	-3.094795	1.903623

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	1.714803
F2	C29	1.332655
F3	C29	1.340312
F4	C29	1.334529
O5	C14	1.427826
O5	C19	1.323757
O6	C15	1.356600
O6	C20	1.361157
O7	C30	1.432832
O7	C26	1.330053
O8	C19	1.195574
O9	C26	1.196424
O10	N12	1.204840
O11	N12	1.208246
N12	C16	1.452441
C13	C16	1.384971
C13	C17	1.385454
C13	C19	1.499406
C14	C23	1.515696
C14	H32	1.094593
C14	C26	1.526902
C15	C18	1.390738
C15	C17	1.386265
C16	C21	1.389051
C17	H33	1.081805
C18	H34	1.081203
C18	C21	1.377659
C20	C25	1.382861
C20	C24	1.393268
C21	H35	1.079993
C22	C27	1.389051
C22	C28	1.386565
C22	C29	1.498749
C23	H38	1.086453
C23	H36	1.089026
C23	H37	1.088310
C24	C27	1.382286
C25	H39	1.081727
C25	C28	1.385753
C27	H40	1.081743
C28	H41	1.080482
C30	H43	1.089236
C30	H42	1.090792
C30	C31	1.513116
C31	H45	1.090300
C31	H46	1.088228
C31	H44	1.090186

Total SCF energy

	Value	Units
Total Energy	-2074.23782446	Eh
Nuclear Repulsion	3495.40841532	Eh
Electronic Energy	-5569.64623978	Eh
One Electron Energy	-9803.10227941	Eh
Two Electron Energy	4233.45603963	Eh
Potential Energy	-4141.86552344	Eh
Kinetic Energy	2067.62769898	Eh
Virial Ratio	2.00319696
Dispersion correction	-0.029852421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.07116	-18.32208	-1.25092
y	-18.19926	19.86990	1.67063
z	-8.03631	6.95012	-1.08619
μ [Debye]			5.98032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23782446	Eh
Final Single Point Energy	-2074.26767688
Nuclear Repulsion	3495.40841532	Eh
Dispersion correction	-0.029852421	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License