lactofen_CONF63_water

Title:	lactofen_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363049
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_CONF63_water
Cl	-0.334948	2.800826	-2.127906
F	-5.211409	1.154206	-1.386594
F	-4.783675	-0.308105	0.130234
F	-5.697748	1.558000	0.668883
O	2.191833	-1.951579	0.816250
O	0.375916	3.108021	0.720763
O	-0.101716	-4.475480	-0.137003
O	2.130947	-1.630799	-1.402766
O	-0.409826	-2.299839	0.298786
O	4.838942	-1.109308	-0.274295
O	5.994615	0.685065	-0.285931
N	4.945151	0.095855	-0.186277
C	2.511216	0.219703	0.041651
C	1.751418	-3.301614	0.669155
C	1.459599	2.323949	0.501947
C	3.744610	0.857827	0.052073
C	1.364440	0.955997	0.276835
C	2.698291	2.956878	0.525070
C	2.298828	-1.225725	-0.283556
C	-0.875096	2.593407	0.503153
C	3.840610	2.221374	0.300231
C	-3.420516	1.600591	0.080074
C	1.923634	-3.984670	2.012619
C	-1.343930	2.406372	-0.791647
C	-1.682839	2.292105	1.585091
C	0.289973	-3.280899	0.248975
C	-2.615954	1.904831	-1.007894
C	-2.959183	1.800389	1.376235
C	-4.779745	1.006428	-0.131706
C	-1.488219	-4.672929	-0.487723
C	-2.361858	-4.848333	0.730839
H	2.346865	-3.817222	-0.088226
H	0.405407	0.454112	0.278505
H	2.763211	4.019800	0.713402
H	4.800804	2.715997	0.319434
H	1.319680	-3.511360	2.786244
H	2.969753	-3.953751	2.313515
H	1.631483	-5.030037	1.937563
H	-1.309409	2.445497	2.588867
H	-2.957594	1.759040	-2.023407
H	-3.577129	1.568487	2.233339
H	-1.484611	-5.577055	-1.092627
H	-1.830884	-3.850166	-1.115664
H	-3.378137	-5.067822	0.402649
H	-2.400770	-3.952311	1.348912
H	-2.024451	-5.682870	1.345311

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	1.720240
F2	C29	1.335259
F3	C29	1.340382
F4	C29	1.337125
O5	C14	1.427654
O5	C19	1.322076
O6	C15	1.355366
O6	C20	1.370114
O7	C26	1.315075
O7	C30	1.443739
O8	C19	1.202040
O9	C26	1.206101
O10	N12	1.213031
O11	N12	1.207673
N12	C16	1.441773
C13	C16	1.388730
C13	C17	1.382945
C13	C19	1.496707
C14	C26	1.520790
C14	C23	1.516944
C14	H32	1.092719
C15	C18	1.391219
C15	C17	1.389613
C16	C21	1.389266
C17	H33	1.082421
C18	H34	1.081428
C18	C21	1.377103
C20	C25	1.383409
C20	C24	1.389710
C21	H35	1.080275
C22	C27	1.386923
C22	C28	1.390245
C22	C29	1.498461
C23	H37	1.088972
C23	H36	1.089623
C23	H38	1.088016
C24	C27	1.384323
C25	C28	1.383640
C25	H39	1.081917
C27	H40	1.081314
C28	H41	1.081787
C30	H42	1.087826
C30	H43	1.090261
C30	C31	1.509604
C31	H46	1.089895
C31	H45	1.089212
C31	H44	1.090278

Solvation input


CPCM Dielectric	-0.04316331Eh
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	-2074.25555408	Eh
Nuclear Repulsion	3382.38195947	Eh
Electronic Energy	-5456.63751355	Eh
One Electron Energy	-9578.97556215	Eh
Two Electron Energy	4122.33804860	Eh
Potential Energy	-4141.78817267	Eh
Kinetic Energy	2067.53261859	Eh
Virial Ratio	2.00325167
Dispersion correction	-0.024362246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65776	-14.32792	-1.67016
y	-32.26757	32.23868	-0.02888
z	14.75515	-12.66893	2.08621
μ [Debye]			6.79310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25555408	Eh
Final Single Point Energy	-2074.27991632
CPCM Dielectric	-0.04316331	Eh
Nuclear Repulsion	3382.38195947	Eh
Dispersion correction	-0.024362246	Eh

Report data

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