lactofen_CONF236_water

Title:	lactofen_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363098
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_CONF236_water
Cl	-1.246025	3.315517	-2.076291
F	-5.233842	0.323697	1.679324
F	-5.640743	1.131802	-0.272639
F	-4.713261	-0.796123	-0.077878
O	2.440289	-2.221373	0.550159
O	0.342715	2.833210	0.316455
O	-0.113949	-2.687115	0.339511
O	2.123768	-1.831986	-1.631451
O	0.211153	-4.634023	-0.729245
O	4.958695	-1.260561	-0.433512
O	6.043287	0.389380	0.378461
N	5.018463	-0.133832	0.011511
C	2.580327	-0.010528	-0.174492
C	2.063307	-3.590477	0.369239
C	1.454421	2.066481	0.229058
C	3.789682	0.616040	0.097641
C	1.409773	0.722427	-0.120075
C	2.667900	2.692829	0.492016
C	2.405654	-1.452876	-0.525336
C	-0.882506	2.224770	0.355875
C	3.835975	1.965851	0.422352
C	-3.396975	1.084404	0.422525
C	2.241593	-4.291283	1.701094
C	-1.749367	2.394188	-0.714041
C	-1.267719	1.474422	1.454115
C	0.618089	-3.692813	-0.094069
C	-3.014047	1.831933	-0.681358
C	-2.524616	0.899436	1.487845
C	-4.747956	0.440425	0.440739
C	-1.500243	-2.600990	-0.047090
C	-1.653034	-1.913570	-1.382184
H	2.696795	-4.058079	-0.387335
H	0.470008	0.234563	-0.343312
H	2.693690	3.743170	0.748043
H	4.777550	2.456944	0.620475
H	1.967692	-5.340122	1.600313
H	1.621358	-3.845515	2.477874
H	3.284289	-4.248019	2.012023
H	-0.585439	1.345262	2.284176
H	-3.679362	1.980477	-1.520845
H	-2.810463	0.316925	2.352596
H	-1.968362	-2.019269	0.744799
H	-1.952708	-3.592671	-0.048198
H	-1.255651	-0.898304	-1.356724
H	-2.712120	-1.848976	-1.629173
H	-1.161916	-2.462807	-2.185172

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	1.335591
F3	C29	1.335657
F4	C29	1.341349
O5	C14	1.431535
O5	C19	1.322300
O6	C15	1.353293
O6	C20	1.368547
O7	C30	1.441766
O7	C26	1.317308
O8	C19	1.202778
O9	C26	1.206201
O10	N12	1.212904
O11	N12	1.207753
N12	C16	1.442092
C13	C16	1.388950
C13	C17	1.382165
C13	C19	1.494647
C14	C23	1.515504
C14	C26	1.521112
C14	H32	1.091954
C15	C17	1.389377
C15	C18	1.390680
C16	C21	1.389090
C17	H33	1.082130
C18	C21	1.377588
C18	H34	1.081402
C20	C25	1.384754
C20	C24	1.387397
C21	H35	1.080272
C22	C28	1.389291
C22	C29	1.496727
C22	C27	1.387080
C23	H38	1.088928
C23	H37	1.089398
C23	H36	1.088688
C24	C27	1.384418
C25	C28	1.382583
C25	H39	1.082215
C27	H40	1.081410
C28	H41	1.081121
C30	H43	1.090026
C30	H42	1.088404
C30	C31	1.509426
C31	H44	1.090562
C31	H45	1.089421
C31	H46	1.089793

Solvation input


CPCM Dielectric	-0.04782781Eh
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	-2074.25507450	Eh
Nuclear Repulsion	3452.19075943	Eh
Electronic Energy	-5526.44583393	Eh
One Electron Energy	-9715.81756687	Eh
Two Electron Energy	4189.37173294	Eh
Potential Energy	-4141.80846274	Eh
Kinetic Energy	2067.55338824	Eh
Virial Ratio	2.00324136
Dispersion correction	-0.028680753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.34268	-18.89965	-1.55696
y	-21.64688	23.62595	1.97907
z	6.95221	-4.52852	2.42369
μ [Debye]			8.88362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2550745	Eh
Final Single Point Energy	-2074.28375525
CPCM Dielectric	-0.04782781	Eh
Nuclear Repulsion	3452.19075943	Eh
Dispersion correction	-0.028680753	Eh

Report data

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