lactofen_CONF81_gas

Title:	lactofen_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363348
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_CONF81_gas
Cl	-0.472420	2.073301	2.603226
F	-4.735969	-0.622056	-0.057565
F	-5.418226	0.846293	1.354577
F	-5.669766	1.185189	-0.757034
O	2.421865	-1.979842	0.332325
O	0.257806	3.088041	-0.058033
O	-0.130241	-2.452939	0.219720
O	1.971371	-1.634241	-1.836695
O	0.140555	-4.537218	-0.568552
O	4.886321	-1.021261	-0.748653
O	5.967263	0.679902	-0.027809
N	4.950831	0.115526	-0.345782
C	2.493297	0.214863	-0.448930
C	2.064652	-3.350322	0.195379
C	1.366845	2.310031	-0.116647
C	3.705044	0.857979	-0.249633
C	1.320334	0.950096	-0.382194
C	2.585845	2.950067	0.079720
C	2.312613	-1.239167	-0.760782
C	-0.966053	2.494065	-0.006952
C	3.752773	2.220975	0.013036
C	-3.491396	1.356403	0.107820
C	2.407325	-4.042583	1.501633
C	-1.447384	1.983197	1.194962
C	-1.748744	2.428782	-1.146711
C	0.584559	-3.518406	-0.121992
C	-2.709394	1.417386	1.253421
C	-3.011535	1.863607	-1.091794
C	-4.837691	0.695808	0.163345
C	-1.532862	-2.465266	-0.070979
C	-1.810529	-2.069936	-1.504516
H	2.622610	-3.808195	-0.625461
H	0.377126	0.443820	-0.539751
H	2.610123	4.011712	0.283137
H	4.704093	2.709866	0.162400
H	3.474100	-3.958684	1.704000
H	2.156906	-5.099538	1.432662
H	1.860634	-3.610040	2.339074
H	-1.365269	2.830888	-2.074994
H	-3.068523	1.035861	2.199365
H	-3.611401	1.825431	-1.990127
H	-1.965369	-1.741325	0.618916
H	-1.956398	-3.444858	0.154660
H	-1.398269	-1.086861	-1.733943
H	-2.887477	-2.024750	-1.663927
H	-1.395971	-2.788637	-2.208949

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	1.715191
F2	C29	1.340117
F3	C29	1.333679
F4	C29	1.333769
O5	C14	1.422874
O5	C19	1.324922
O6	C15	1.355988
O6	C20	1.361340
O7	C30	1.432482
O7	C26	1.327752
O8	C19	1.195876
O9	C26	1.197720
O10	N12	1.207788
O11	N12	1.205305
N12	C16	1.453433
C13	C16	1.386235
C13	C17	1.385952
C13	C19	1.498033
C14	C23	1.517547
C14	C26	1.523040
C14	H32	1.093043
C15	C17	1.386399
C15	C18	1.390743
C16	C21	1.388896
C17	H33	1.082026
C18	C21	1.377586
C18	H34	1.081230
C20	C24	1.391856
C20	C25	1.384167
C21	H35	1.079969
C22	C27	1.388398
C22	C28	1.388019
C22	C29	1.500660
C23	H36	1.089036
C23	H38	1.089620
C23	H37	1.088403
C24	C27	1.384279
C25	C28	1.384586
C25	H39	1.081874
C27	H40	1.081363
C28	H41	1.080879
C30	H42	1.089545
C30	H43	1.090824
C30	C31	1.512750
C31	H44	1.090427
C31	H45	1.089619
C31	H46	1.088400

Total SCF energy

	Value	Units
Total Energy	-2074.24108085	Eh
Nuclear Repulsion	3466.58618549	Eh
Electronic Energy	-5540.82726634	Eh
One Electron Energy	-9745.31364360	Eh
Two Electron Energy	4204.48637725	Eh
Potential Energy	-4141.85450162	Eh
Kinetic Energy	2067.61342077	Eh
Virial Ratio	2.00320546
Dispersion correction	-0.028256804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42018	-16.57742	-1.15725
y	-18.48209	20.07789	1.59579
z	-6.64380	7.25934	0.61555
μ [Debye]			5.24909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24108085	Eh
Final Single Point Energy	-2074.26933766
Nuclear Repulsion	3466.58618549	Eh
Dispersion correction	-0.028256804	Eh

Report data

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