lactofen_CONF237_water

Title:	lactofen_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363097
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_CONF237_water
Cl	-1.253234	2.368010	2.907063
F	-5.495716	1.639842	-1.451403
F	-4.869694	-0.353550	-0.973824
F	-5.672900	0.915367	0.564928
O	2.625337	-2.220593	0.299041
O	0.319646	2.782926	0.499764
O	0.124930	-3.017226	0.500117
O	1.897955	-1.820964	-1.778231
O	0.500118	-4.746289	-0.881401
O	4.834793	-1.148739	-1.179214
O	5.988361	0.592210	-0.739176
N	4.937115	0.001967	-0.808784
C	2.520835	0.009272	-0.404822
C	2.365842	-3.618533	0.118919
C	1.414832	2.053563	0.183740
C	3.727945	0.696536	-0.440272
C	1.361077	0.690703	-0.084516
C	2.627229	2.735169	0.157040
C	2.352296	-1.440198	-0.730966
C	-0.929267	2.291277	0.237692
C	3.783680	2.053993	-0.152333
C	-3.505862	1.403122	-0.227815
C	2.782071	-4.327595	1.390686
C	-1.793491	2.074478	1.300634
C	-1.351903	2.057363	-1.062154
C	0.891171	-3.854072	-0.169231
C	-3.089116	1.636771	1.072512
C	-2.637384	1.608705	-1.294849
C	-4.888353	0.904551	-0.513117
C	-1.302480	-3.045667	0.302019
C	-1.705993	-2.148535	-0.842032
H	2.942399	-3.995731	-0.728292
H	0.424746	0.149666	-0.040982
H	2.660387	3.795022	0.369036
H	4.720869	2.590137	-0.184422
H	2.221064	-3.973013	2.254726
H	3.845343	-4.178521	1.574123
H	2.609959	-5.397655	1.283875
H	-0.676594	2.230991	-1.889838
H	-3.747489	1.479528	1.915519
H	-2.951664	1.427746	-2.314173
H	-1.717720	-2.687753	1.241471
H	-1.643455	-4.069291	0.151412
H	-1.306783	-2.494860	-1.795294
H	-1.379045	-1.121264	-0.677053
H	-2.793255	-2.141334	-0.919522

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	1.720073
F2	C29	1.337880
F3	C29	1.339932
F4	C29	1.333346
O5	C14	1.433185
O5	C19	1.320788
O6	C20	1.367547
O6	C15	1.353246
O7	C30	1.441371
O7	C26	1.317370
O8	C19	1.203400
O9	C26	1.206714
O10	N12	1.213183
O11	N12	1.207622
N12	C16	1.442331
C13	C16	1.389497
C13	C17	1.382745
C13	C19	1.495239
C14	C23	1.514400
C14	H32	1.091999
C14	C26	1.520909
C15	C18	1.391117
C15	C17	1.390050
C16	C21	1.388778
C17	H33	1.082281
C18	C21	1.377349
C18	H34	1.081356
C20	C24	1.386986
C20	C25	1.386700
C21	H35	1.080187
C22	C28	1.391072
C22	C27	1.385323
C22	C29	1.497081
C23	H37	1.089229
C23	H36	1.089506
C23	H38	1.089064
C24	C27	1.386460
C25	C28	1.381268
C25	H39	1.082243
C27	H40	1.081130
C28	H41	1.081915
C30	H43	1.089382
C30	H42	1.087703
C30	C31	1.508815
C31	H45	1.090596
C31	H44	1.089962
C31	H46	1.090044

Solvation input


CPCM Dielectric	-0.04743900Eh
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	-2074.25492667	Eh
Nuclear Repulsion	3413.52912217	Eh
Electronic Energy	-5487.78404885	Eh
One Electron Energy	-9638.84616817	Eh
Two Electron Energy	4151.06211932	Eh
Potential Energy	-4141.79707602	Eh
Kinetic Energy	2067.54214935	Eh
Virial Ratio	2.00324674
Dispersion correction	-0.027286407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48493	-20.77346	-1.28853
y	-22.07397	24.14443	2.07046
z	-1.79318	3.35060	1.55742
μ [Debye]			7.35484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25492667	Eh
Final Single Point Energy	-2074.28221308
CPCM Dielectric	-0.047439	Eh
Nuclear Repulsion	3413.52912217	Eh
Dispersion correction	-0.027286407	Eh

Report data

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