lactofen_CONF242_water

Title:	lactofen_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363093
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_CONF242_water
Cl	-1.288997	3.488178	-2.168339
F	-5.150592	0.405161	1.645376
F	-5.640608	1.301417	-0.248147
F	-4.737873	-0.645890	-0.183878
O	2.318626	-2.158276	0.536989
O	0.402063	2.875709	0.114572
O	-0.124451	-2.533514	-0.195979
O	2.518882	-1.814522	-1.669354
O	0.169711	-4.692115	-0.722753
O	5.030250	-1.274722	-0.040198
O	6.103597	0.476244	0.542096
N	5.085720	-0.093120	0.227221
C	2.671177	0.027004	-0.167345
C	1.962227	-3.525859	0.328324
C	1.517492	2.108041	0.121422
C	3.858136	0.662777	0.176466
C	1.497803	0.757179	-0.204743
C	2.709554	2.743878	0.449753
C	2.542102	-1.417611	-0.535642
C	-0.826519	2.282066	0.193183
C	3.881013	2.019305	0.474176
C	-3.362917	1.188527	0.333054
C	2.005068	-4.215996	1.678640
C	-1.741453	2.515170	-0.824374
C	-1.179776	1.497691	1.279989
C	0.571704	-3.646663	-0.274538
C	-3.015715	1.977616	-0.753543
C	-2.444381	0.942778	1.347235
C	-4.724134	0.567223	0.389271
C	-1.490440	-2.524765	-0.660318
C	-2.436138	-3.035779	0.398477
H	2.669293	-4.004796	-0.353042
H	0.575257	0.266358	-0.486829
H	2.715415	3.797962	0.691433
H	4.804311	2.514353	0.737273
H	1.764283	-5.270992	1.559957
H	1.296649	-3.776357	2.380241
H	3.007306	-4.149653	2.099952
H	-0.467052	1.323257	2.075971
H	-3.716603	2.177446	-1.552643
H	-2.700376	0.330525	2.201023
H	-1.571821	-3.095212	-1.585370
H	-1.691745	-1.480340	-0.890928
H	-3.453343	-3.003892	0.011124
H	-2.398228	-2.419619	1.296782
H	-2.224166	-4.068048	0.674367

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	1.719797
F2	C29	1.336387
F3	C29	1.336139
F4	C29	1.341764
O5	C14	1.428581
O5	C19	1.322522
O6	C15	1.354084
O6	C20	1.366750
O7	C30	1.442780
O7	C26	1.315258
O8	C19	1.201408
O9	C26	1.206427
O10	N12	1.212754
O11	N12	1.208054
N12	C16	1.442539
C13	C16	1.389707
C13	C17	1.382520
C13	C19	1.496401
C14	C23	1.517062
C14	C26	1.520392
C14	H32	1.092512
C15	C18	1.390360
C15	C17	1.389820
C16	C21	1.389001
C17	H33	1.082390
C18	H34	1.081451
C18	C21	1.377650
C20	C25	1.386067
C20	C24	1.388115
C21	H35	1.080172
C22	C28	1.390203
C22	C29	1.497361
C22	C27	1.387049
C23	H38	1.089214
C23	H37	1.089671
C23	H36	1.088614
C24	C27	1.384819
C25	C28	1.382634
C25	H39	1.082585
C27	H40	1.081544
C28	H41	1.081361
C30	H43	1.088360
C30	H42	1.089841
C30	C31	1.508816
C31	H45	1.089973
C31	H46	1.089324
C31	H44	1.088928

Solvation input


CPCM Dielectric	-0.04687486Eh
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	-2074.25469965	Eh
Nuclear Repulsion	3420.22803635	Eh
Electronic Energy	-5494.48273601	Eh
One Electron Energy	-9651.79876508	Eh
Two Electron Energy	4157.31602907	Eh
Potential Energy	-4141.79282286	Eh
Kinetic Energy	2067.53812320	Eh
Virial Ratio	2.00324859
Dispersion correction	-0.027123484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.74107	-16.51001	-1.76895
y	-25.07837	27.04064	1.96226
z	10.50537	-8.39992	2.10545
μ [Debye]			8.58683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25469965	Eh
Final Single Point Energy	-2074.28182314
CPCM Dielectric	-0.04687486	Eh
Nuclear Repulsion	3420.22803635	Eh
Dispersion correction	-0.027123484	Eh

Report data

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