lactofen_CONF24_water

Title:	lactofen_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363096
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_CONF24_water
Cl	-0.376536	2.138988	2.450372
F	-5.483817	1.211545	-1.116529
F	-4.935225	0.050988	0.609287
F	-5.641932	2.064606	0.851481
O	2.009719	-1.828709	0.396115
O	0.378174	3.261755	-0.172577
O	-0.031351	-4.499695	-0.724130
O	2.306510	-1.625384	-1.818423
O	-0.441219	-2.301058	-0.561142
O	4.798809	-1.112583	-0.278489
O	5.998355	0.647174	-0.143585
N	4.928381	0.092133	-0.220781
C	2.494781	0.291625	-0.422488
C	1.637977	-3.199624	0.262448
C	1.451939	2.437494	-0.204199
C	3.731574	0.897014	-0.237323
C	1.348683	1.066313	-0.406140
C	2.693673	3.041794	-0.035544
C	2.300896	-1.164525	-0.708704
C	-0.885193	2.735637	-0.127554
C	3.833255	2.269699	-0.051490
C	-3.477947	1.781755	-0.022275
C	1.605063	-3.797597	1.656231
C	-1.382307	2.198588	1.056529
C	-1.683821	2.790445	-1.253457
C	0.267391	-3.262239	-0.392306
C	-2.677525	1.720817	1.112742
C	-2.985913	2.319060	-1.202340
C	-4.885326	1.277077	0.073741
C	-1.328454	-4.778826	-1.291923
C	-2.405064	-4.854173	-0.236590
H	2.365902	-3.732905	-0.354280
H	0.386436	0.593530	-0.560067
H	2.761475	4.110566	0.114950
H	4.794388	2.741149	0.093053
H	2.582633	-3.697887	2.125633
H	1.370915	-4.858513	1.600790
H	0.860297	-3.310965	2.285497
H	-1.287688	3.208405	-2.169213
H	-3.050439	1.307479	2.041031
H	-3.593539	2.373705	-2.094147
H	-1.202474	-5.741547	-1.782421
H	-1.563774	-4.039245	-2.057793
H	-2.158231	-5.586269	0.532401
H	-3.335012	-5.170286	-0.709938
H	-2.588289	-3.892941	0.242133

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	1.719862
F2	C29	1.333877
F3	C29	1.338878
F4	C29	1.340721
O5	C14	1.426698
O5	C19	1.321571
O6	C15	1.354023
O6	C20	1.369278
O7	C26	1.315542
O7	C30	1.443184
O8	C19	1.201623
O9	C26	1.206028
O10	N12	1.213037
O11	N12	1.207839
N12	C16	1.442378
C13	C17	1.383456
C13	C16	1.389402
C13	C19	1.496624
C14	C26	1.520240
C14	C23	1.516999
C14	H32	1.092985
C15	C17	1.389813
C15	C18	1.391232
C16	C21	1.388934
C17	H33	1.083114
C18	C21	1.376602
C18	H34	1.081443
C20	C25	1.381473
C20	C24	1.391976
C21	H35	1.080247
C22	C29	1.498210
C22	C27	1.390199
C22	C28	1.386848
C23	H36	1.089001
C23	H38	1.089708
C23	H37	1.087861
C24	C27	1.381671
C25	H39	1.081768
C25	C28	1.385735
C27	H40	1.082420
C28	H41	1.080516
C30	H42	1.087792
C30	H43	1.090373
C30	C31	1.509468
C31	H45	1.090316
C31	H44	1.090063
C31	H46	1.089364

Solvation input


CPCM Dielectric	-0.04310372Eh
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	-2074.25592686	Eh
Nuclear Repulsion	3372.89004144	Eh
Electronic Energy	-5447.14596830	Eh
One Electron Energy	-9559.89488189	Eh
Two Electron Energy	4112.74891358	Eh
Potential Energy	-4141.79174158	Eh
Kinetic Energy	2067.53581472	Eh
Virial Ratio	2.00325030
Dispersion correction	-0.024198220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.57477	-14.31721	-1.74243
y	-31.05047	31.28658	0.23611
z	-4.47295	4.85937	0.38642
μ [Debye]			4.57604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25592686	Eh
Final Single Point Energy	-2074.28012508
CPCM Dielectric	-0.04310372	Eh
Nuclear Repulsion	3372.89004144	Eh
Dispersion correction	-0.024198220	Eh

Report data

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