lactofen_CONF278_water

Title:	lactofen_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363077
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_CONF278_water
Cl	-1.903215	0.543984	2.103316
F	-4.366445	5.447100	0.709306
F	-5.760362	4.622267	-0.703628
F	-5.821927	4.001561	1.353071
O	3.023131	-2.565907	0.584813
O	-1.321795	0.197444	-0.749646
O	1.555336	-4.559520	-0.276551
O	3.262732	-2.460230	-1.640064
O	3.354033	-5.817288	-0.738794
O	4.810173	-0.382141	-0.125409
O	4.660283	1.740125	0.041717
N	4.168157	0.647350	-0.106218
C	2.151905	-0.696262	-0.486913
C	3.626939	-3.862970	0.608204
C	0.007938	0.376040	-0.569335
C	2.738092	0.546941	-0.264032
C	0.783879	-0.777433	-0.642696
C	0.594482	1.614922	-0.341154
C	2.911840	-1.980006	-0.594623
C	-2.185516	1.225767	-0.483150
C	1.964697	1.694699	-0.193181
C	-4.025537	3.218184	0.049668
C	3.663117	-4.320507	2.052715
C	-2.570846	1.485858	0.827223
C	-2.711365	1.968314	-1.522577
C	2.839426	-4.849027	-0.236703
C	-3.490711	2.481806	1.099870
C	-3.636385	2.964667	-1.257979
C	-4.996958	4.319915	0.350310
C	0.678439	-5.382776	-1.071923
C	0.738881	-5.010916	-2.534146
H	4.641058	-3.806383	0.206382
H	0.306680	-1.734409	-0.816040
H	0.006858	2.521077	-0.285259
H	2.418518	2.659705	-0.021191
H	2.662192	-4.395723	2.476458
H	4.250623	-3.627655	2.653706
H	4.137598	-5.298673	2.113963
H	-2.404037	1.760773	-2.538669
H	-3.780187	2.667981	2.125714
H	-4.039299	3.533123	-2.083982
H	-0.312332	-5.190994	-0.665584
H	0.909094	-6.436285	-0.912352
H	1.713466	-5.217557	-2.974894
H	0.502174	-3.957776	-2.686439
H	-0.001202	-5.600020	-3.076345

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	1.720834
F2	C29	1.340511
F3	C29	1.336034
F4	C29	1.336957
O5	C19	1.321641
O5	C14	1.430910
O6	C15	1.353735
O6	C20	1.369117
O7	C26	1.316924
O7	C30	1.441983
O8	C19	1.202783
O9	C26	1.206004
O10	N12	1.213427
O11	N12	1.207572
N12	C16	1.442246
C13	C16	1.392424
C13	C17	1.379258
C13	C19	1.495694
C14	H32	1.092291
C14	C23	1.515672
C14	C26	1.518668
C15	C18	1.389579
C15	C17	1.392109
C16	C21	1.385824
C17	H33	1.083314
C18	H34	1.081454
C18	C21	1.380489
C20	C24	1.390397
C20	C25	1.381413
C21	H35	1.080172
C22	C27	1.389682
C22	C29	1.499285
C22	C28	1.387678
C23	H37	1.089219
C23	H38	1.088895
C23	H36	1.089526
C24	C27	1.382896
C25	H39	1.081650
C25	C28	1.385061
C27	H40	1.082041
C28	H41	1.080631
C30	C31	1.509977
C30	H42	1.087897
C30	H43	1.090204
C31	H44	1.089392
C31	H45	1.090104
C31	H46	1.090296

Solvation input


CPCM Dielectric	-0.04702592Eh
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	-2074.25511316	Eh
Nuclear Repulsion	3268.01343242	Eh
Electronic Energy	-5342.26854557	Eh
One Electron Energy	-9348.42874955	Eh
Two Electron Energy	4006.16020398	Eh
Potential Energy	-4141.79027630	Eh
Kinetic Energy	2067.53516314	Eh
Virial Ratio	2.00325022
Dispersion correction	-0.024535968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.02605	-31.23492	-3.20887
y	-43.71108	44.52145	0.81037
z	-9.84571	10.15262	0.30691
μ [Debye]			8.44846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25511316	Eh
Final Single Point Energy	-2074.27964913
CPCM Dielectric	-0.04702592	Eh
Nuclear Repulsion	3268.01343242	Eh
Dispersion correction	-0.024535968	Eh

Report data

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