lactofen_CONF514_water

Title:	lactofen_CONF514_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363052
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_CONF514_water
Cl	-1.119457	1.515653	-2.469841
F	-5.932503	3.124427	1.145191
F	-5.997384	1.909672	-0.625652
F	-5.490623	1.024136	1.263921
O	0.713186	-1.861609	0.494780
O	0.135252	3.183221	-0.365502
O	2.091079	-3.994199	-0.198035
O	2.360196	-1.600758	1.984694
O	1.577933	-5.059785	1.702575
O	5.454163	0.020633	-0.030879
O	4.084247	-1.605299	-0.240902
N	4.335302	-0.428174	-0.114389
C	1.968755	0.093891	0.353387
C	0.337400	-3.102997	1.102541
C	1.115359	2.255638	-0.248317
C	3.226205	0.499371	-0.086612
C	0.908685	0.982415	0.273117
C	2.376954	2.656148	-0.669142
C	1.733721	-1.216019	1.032121
C	-1.174520	2.863987	-0.136320
C	3.433990	1.776141	-0.583446
C	-3.872372	2.400050	0.266792
C	-0.946136	-3.560496	0.438714
C	-1.900533	2.121292	-1.060960
C	-1.797740	3.361980	0.993714
C	1.421742	-4.152698	0.922248
C	-3.249661	1.885776	-0.862221
C	-3.147780	3.135688	1.195570
C	-5.324138	2.118697	0.508591
C	3.111224	-4.958026	-0.533941
C	3.574148	-4.672472	-1.938879
H	0.175603	-2.959940	2.172644
H	-0.064640	0.686077	0.643237
H	2.526279	3.647979	-1.073691
H	4.407979	2.080342	-0.939006
H	-1.275087	-4.496187	0.887816
H	-0.814341	-3.718611	-0.631253
H	-1.732179	-2.822549	0.593238
H	-1.225357	3.940769	1.706140
H	-3.796711	1.309969	-1.596156
H	-3.617874	3.540427	2.081017
H	2.697823	-5.964809	-0.461057
H	3.930506	-4.871017	0.181556
H	4.015599	-3.681235	-2.033946
H	2.757738	-4.761650	-2.655437
H	4.335789	-5.402445	-2.211825

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	1.720995
F2	C29	1.336735
F3	C29	1.335462
F4	C29	1.340263
O5	C14	1.432352
O5	C19	1.321746
O6	C20	1.367457
O6	C15	1.354530
O7	C26	1.314598
O7	C30	1.443084
O8	C19	1.203283
O9	C26	1.206695
O10	N12	1.208409
O11	N12	1.210230
N12	C16	1.446101
C13	C17	1.385520
C13	C16	1.392549
C13	C19	1.493916
C14	H32	1.091679
C14	C23	1.515730
C14	C26	1.519926
C15	C17	1.391296
C15	C18	1.388929
C16	C21	1.385698
C17	H33	1.082666
C18	H34	1.081520
C18	C21	1.378072
C20	C24	1.390557
C20	C25	1.383249
C21	H35	1.080563
C22	C27	1.388134
C22	C29	1.498416
C22	C28	1.388822
C23	H38	1.089177
C23	H37	1.089587
C23	H36	1.088769
C24	C27	1.383875
C25	C28	1.383677
C25	H39	1.081744
C27	H40	1.081424
C28	H41	1.081119
C30	H42	1.090791
C30	C31	1.506549
C30	H43	1.091206
C31	H44	1.089251
C31	H46	1.089705
C31	H45	1.089924

Solvation input


CPCM Dielectric	-0.04882160Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25512762	Eh
Nuclear Repulsion	3341.67918083	Eh
Electronic Energy	-5415.93430846	Eh
One Electron Energy	-9496.27569685	Eh
Two Electron Energy	4080.34138839	Eh
Potential Energy	-4141.77868407	Eh
Kinetic Energy	2067.52355645	Eh
Virial Ratio	2.00325586
Dispersion correction	-0.024519005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.75891	-31.69091	-1.93200
y	-30.23400	32.55980	2.32580
z	-1.56082	0.30021	-1.26062
μ [Debye]			8.32652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25512762	Eh
Final Single Point Energy	-2074.27964663
CPCM Dielectric	-0.0488216	Eh
Nuclear Repulsion	3341.67918083	Eh
Dispersion correction	-0.024519005	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License