lactofen_CONF212_water

Title:	lactofen_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363112
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_CONF212_water
Cl	-1.348540	2.452668	2.868666
F	-4.988440	-0.481332	-0.581712
F	-5.771734	1.291514	0.348148
F	-5.331103	1.283276	-1.754400
O	2.454648	-2.231449	0.269961
O	0.331912	2.633146	0.519316
O	0.009990	-2.539579	-0.382531
O	2.519846	-1.832349	-1.941516
O	-0.033657	-4.736700	0.049875
O	5.110079	-1.136651	-0.739073
O	6.074436	0.761250	-0.892090
N	5.097087	0.075613	-0.709359
C	2.668163	-0.021476	-0.408910
C	2.068661	-3.598152	0.099564
C	1.458534	1.962395	0.181826
C	3.839540	0.725470	-0.428837
C	1.473866	0.599775	-0.089511
C	2.633495	2.706289	0.155752
C	2.577550	-1.464597	-0.799687
C	-0.905668	2.133920	0.232770
C	3.825485	2.084468	-0.144897
C	-3.501322	1.313404	-0.279654
C	2.541214	-4.365941	1.315586
C	-1.827689	2.042916	1.267483
C	-1.280145	1.792346	-1.057551
C	0.557995	-3.692756	-0.073083
C	-3.129195	1.643332	1.014451
C	-2.572938	1.373571	-1.312532
C	-4.898606	0.856458	-0.563686
C	-1.421115	-2.430668	-0.522795
C	-2.056550	-2.070382	0.797169
H	2.530454	-4.017497	-0.799499
H	0.561820	0.019252	-0.055137
H	2.612466	3.764318	0.378203
H	4.738026	2.662520	-0.150214
H	2.297179	-5.420048	1.206061
H	2.082370	-3.997415	2.232300
H	3.623282	-4.286593	1.406352
H	-0.566317	1.866465	-1.867644
H	-3.831323	1.589664	1.835022
H	-2.844255	1.113845	-2.326404
H	-1.832024	-3.352105	-0.934602
H	-1.566683	-1.638324	-1.254943
H	-1.659643	-1.132526	1.187574
H	-1.909460	-2.849861	1.544950
H	-3.129000	-1.946215	0.654745

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	1.720833
F2	C29	1.340924
F3	C29	1.335315
F4	C29	1.336797
O5	C14	1.430349
O5	C19	1.321860
O6	C15	1.353914
O6	C20	1.364895
O7	C30	1.442081
O7	C26	1.313729
O8	C19	1.200977
O9	C26	1.206230
O10	N12	1.212698
O11	N12	1.207766
N12	C16	1.443063
C13	C17	1.383587
C13	C16	1.389406
C13	C19	1.497837
C14	C23	1.513775
C14	H32	1.094266
C14	C26	1.523440
C15	C17	1.389457
C15	C18	1.390896
C16	C21	1.388415
C17	H33	1.081673
C18	H34	1.081366
C18	C21	1.377640
C20	C24	1.388897
C20	C25	1.386302
C21	H35	1.080233
C22	C28	1.390091
C22	C27	1.386376
C22	C29	1.497290
C23	H38	1.088763
C23	H37	1.089364
C23	H36	1.087516
C24	C27	1.384778
C25	C28	1.382643
C25	H39	1.082264
C27	H40	1.081296
C28	H41	1.081206
C30	H42	1.089714
C30	H43	1.088595
C30	C31	1.508605
C31	H45	1.090137
C31	H46	1.088968
C31	H44	1.090654

Solvation input


CPCM Dielectric	-0.04643932Eh
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	-2074.25325296	Eh
Nuclear Repulsion	3420.88887242	Eh
Electronic Energy	-5495.14212538	Eh
One Electron Energy	-9652.91076716	Eh
Two Electron Energy	4157.76864178	Eh
Potential Energy	-4141.79143889	Eh
Kinetic Energy	2067.53818593	Eh
Virial Ratio	2.00324786
Dispersion correction	-0.027862629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.87460	-19.45463	-1.58002
y	-21.54783	23.58005	2.03221
z	0.81325	-0.07163	0.74163
μ [Debye]			6.80916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25325296	Eh
Final Single Point Energy	-2074.28111559
CPCM Dielectric	-0.04643932	Eh
Nuclear Repulsion	3420.88887242	Eh
Dispersion correction	-0.027862629	Eh

Report data

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