lactofen_CONF76_water

Title:	lactofen_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363042
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_CONF76_water
Cl	-0.421906	2.883873	-2.132728
F	-5.172283	0.773532	-1.219721
F	-5.546621	0.881634	0.896257
F	-5.732705	2.641763	-0.320667
O	2.194980	-1.984902	0.810004
O	0.341760	3.081475	0.710035
O	0.229016	-4.775985	-0.140070
O	2.057179	-1.705974	-1.411672
O	-0.355971	-2.649635	0.261894
O	4.769699	-1.168748	-0.313633
O	5.948307	0.605341	-0.189180
N	4.886687	0.029530	-0.166483
C	2.445052	0.175649	-0.000262
C	1.900896	-3.376419	0.696126
C	1.407960	2.281831	0.475899
C	3.686212	0.799175	0.050034
C	1.298766	0.920536	0.215392
C	2.653373	2.900000	0.532643
C	2.246142	-1.276845	-0.305109
C	-0.931370	2.625762	0.499480
C	3.792038	2.158049	0.318060
C	-3.559531	1.867026	0.099022
C	2.099600	-3.989481	2.069939
C	-1.436901	2.519952	-0.792069
C	-1.736446	2.339382	1.585621
C	0.460186	-3.537239	0.240025
C	-2.750965	2.141988	-0.996920
C	-3.055699	1.965774	1.388345
C	-5.001575	1.533850	-0.133210
C	-1.113264	-5.146508	-0.518472
C	-1.987997	-5.407052	0.684145
H	2.574697	-3.847056	-0.024453
H	0.334094	0.428428	0.189015
H	2.724104	3.958365	0.743346
H	4.756364	2.642607	0.363380
H	1.920440	-5.061877	2.029354
H	1.422872	-3.553319	2.804516
H	3.125602	-3.836422	2.401149
H	-1.333778	2.423927	2.586066
H	-3.128731	2.073176	-2.008432
H	-3.672930	1.756765	2.250592
H	-0.985008	-6.052902	-1.106171
H	-1.538125	-4.381695	-1.169133
H	-1.566468	-6.184205	1.321405
H	-2.962594	-5.752645	0.338770
H	-2.148637	-4.511931	1.283472

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	1.720471
F2	C29	1.337061
F3	C29	1.335014
F4	C29	1.340583
O5	C14	1.426805
O5	C19	1.321907
O6	C15	1.353157
O6	C20	1.368528
O7	C30	1.442980
O7	C26	1.316208
O8	C19	1.201807
O9	C26	1.205998
O10	N12	1.212934
O11	N12	1.207936
N12	C16	1.442350
C13	C16	1.389889
C13	C17	1.383956
C13	C19	1.497410
C14	C23	1.517462
C14	C26	1.519716
C14	H32	1.093042
C15	C18	1.391548
C15	C17	1.390292
C16	C21	1.389092
C17	H33	1.083263
C18	H34	1.081450
C18	C21	1.375898
C20	C25	1.381978
C20	C24	1.390991
C21	H35	1.080174
C22	C29	1.498142
C22	C28	1.387787
C22	C27	1.389414
C23	H38	1.088948
C23	H37	1.089863
C23	H36	1.088016
C24	C27	1.382601
C25	H39	1.081748
C25	C28	1.385254
C27	H40	1.081942
C28	H41	1.080800
C30	H42	1.087837
C30	H43	1.090324
C30	C31	1.509745
C31	H46	1.089146
C31	H44	1.089841
C31	H45	1.090210

Solvation input


CPCM Dielectric	-0.04406513Eh
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	-2074.25604054	Eh
Nuclear Repulsion	3336.10788467	Eh
Electronic Energy	-5410.36392521	Eh
One Electron Energy	-9486.30601444	Eh
Two Electron Energy	4075.94208924	Eh
Potential Energy	-4141.78565328	Eh
Kinetic Energy	2067.52961274	Eh
Virial Ratio	2.00325336
Dispersion correction	-0.023807272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86475	-17.22889	-1.36414
y	-36.78193	36.67293	-0.10900
z	14.91288	-12.77351	2.13937
μ [Debye]			6.45519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25604054	Eh
Final Single Point Energy	-2074.27984781
CPCM Dielectric	-0.04406513	Eh
Nuclear Repulsion	3336.10788467	Eh
Dispersion correction	-0.023807272	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License