lactofen_CONF249_water

Title:	lactofen_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363091
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_CONF249_water
Cl	-0.734155	2.657210	-2.076681
F	-5.428541	0.755767	-0.808628
F	-4.682723	-0.923032	0.309454
F	-5.548619	0.752615	1.338392
O	2.449253	-2.265811	0.491832
O	0.341776	2.752841	0.655382
O	-0.103745	-2.606028	0.299099
O	2.075664	-1.809584	-1.668221
O	0.085498	-4.600862	-0.708999
O	4.915720	-1.249830	-0.664216
O	6.054529	0.463764	-0.095519
N	5.003932	-0.101966	-0.281568
C	2.560804	-0.032352	-0.166411
C	2.024937	-3.618149	0.291833
C	1.446503	2.009228	0.413615
C	3.779657	0.618814	-0.037670
C	1.388776	0.666881	0.060276
C	2.671008	2.658979	0.541014
C	2.383702	-1.464839	-0.558156
C	-0.893550	2.165772	0.563402
C	3.836427	1.961800	0.315385
C	-3.418780	1.056399	0.389775
C	2.229654	-4.359034	1.597703
C	-1.532071	2.078811	-0.666818
C	-1.512899	1.689185	1.705238
C	0.561185	-3.661653	-0.120529
C	-2.797845	1.524610	-0.759085
C	-2.778561	1.136853	1.621538
C	-4.771295	0.416199	0.303724
C	-1.486336	-2.438374	-0.074018
C	-1.617528	-1.867262	-1.466172
H	2.615128	-4.086353	-0.498914
H	0.440613	0.152434	-0.030758
H	2.706080	3.704775	0.813777
H	4.784605	2.470390	0.411983
H	3.279289	-4.328214	1.886827
H	1.950522	-5.403615	1.470647
H	1.628504	-3.935580	2.401757
H	-1.003633	1.757140	2.657583
H	-3.276533	1.462604	-1.726900
H	-3.249647	0.770216	2.523771
H	-1.880601	-1.746751	0.667816
H	-2.019223	-3.384163	0.027471
H	-1.100455	-0.911545	-1.557203
H	-2.672873	-1.696522	-1.679050
H	-1.233336	-2.544813	-2.228223

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	1.720154
F2	C29	1.335891
F3	C29	1.342169
F4	C29	1.337141
O5	C14	1.431385
O5	C19	1.322244
O6	C15	1.353452
O6	C20	1.370818
O7	C30	1.441833
O7	C26	1.316269
O8	C19	1.202489
O9	C26	1.206105
O10	N12	1.213175
O11	N12	1.207650
N12	C16	1.441478
C13	C16	1.387874
C13	C17	1.383461
C13	C19	1.495610
C14	C23	1.515294
C14	C26	1.521350
C14	H32	1.092164
C15	C18	1.392056
C15	C17	1.389272
C16	C21	1.389778
C17	H33	1.082569
C18	C21	1.376651
C18	H34	1.081351
C20	C25	1.383661
C20	C24	1.388781
C21	H35	1.080295
C22	C28	1.390537
C22	C27	1.387322
C22	C29	1.498852
C23	H36	1.089163
C23	H38	1.089586
C23	H37	1.088672
C24	C27	1.384859
C25	H39	1.082096
C25	C28	1.383465
C27	H40	1.081505
C28	H41	1.081836
C30	H43	1.090314
C30	H42	1.088166
C30	C31	1.510455
C31	H46	1.089679
C31	H45	1.090056
C31	H44	1.090434

Solvation input


CPCM Dielectric	-0.04750581Eh
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	-2074.25559619	Eh
Nuclear Repulsion	3480.94445857	Eh
Electronic Energy	-5555.20005477	Eh
One Electron Energy	-9773.49781444	Eh
Two Electron Energy	4218.29775967	Eh
Potential Energy	-4141.77937080	Eh
Kinetic Energy	2067.52377460	Eh
Virial Ratio	2.00325598
Dispersion correction	-0.029515303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.10884	-17.79167	-1.68283
y	-19.64096	21.74058	2.09962
z	7.59010	-4.96920	2.62090
μ [Debye]			9.54765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25559619	Eh
Final Single Point Energy	-2074.28511149
CPCM Dielectric	-0.04750581	Eh
Nuclear Repulsion	3480.94445857	Eh
Dispersion correction	-0.029515303	Eh

Report data

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