lactofen_CONF449_water

Title:	lactofen_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363060
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_CONF449_water
Cl	-2.674076	0.498999	2.329792
F	-4.510846	5.449355	-0.963772
F	-6.051499	3.956378	-0.875245
F	-5.287841	4.818178	0.937593
O	3.545853	-2.438935	0.289270
O	-1.179289	0.193405	-0.138788
O	1.898284	-4.425105	0.172965
O	3.028866	-2.466241	-1.892496
O	3.464080	-5.934572	-0.351725
O	4.948250	-0.253958	-0.859280
O	4.856916	1.723915	-0.061363
N	4.335572	0.691926	-0.410871
C	2.291552	-0.660977	-0.528064
C	4.162125	-3.724027	0.199795
C	0.158363	0.386688	-0.191826
C	2.902053	0.570598	-0.304467
C	0.915471	-0.746409	-0.476316
C	0.771482	1.610749	0.045633
C	3.024351	-1.932841	-0.815358
C	-2.037424	1.255862	-0.170500
C	2.148107	1.697341	-0.016576
C	-3.893058	3.306325	-0.217571
C	4.889455	-3.970542	1.507199
C	-2.842251	1.492037	0.935207
C	-2.157171	2.048770	-1.299933
C	3.133825	-4.816270	-0.040673
C	-3.781113	2.510205	0.912936
C	-3.083795	3.074636	-1.324306
C	-4.932319	4.384486	-0.274534
C	0.832464	-5.383366	0.002264
C	-0.473496	-4.641232	0.113145
H	4.873961	-3.745769	-0.629117
H	0.417382	-1.694190	-0.641625
H	0.198047	2.497261	0.278679
H	2.622521	2.652428	0.156060
H	5.650816	-3.207413	1.661061
H	5.389517	-4.936463	1.472383
H	4.206680	-3.965307	2.356342
H	-1.530718	1.857576	-2.161531
H	-4.404106	2.670705	1.782097
H	-3.165711	3.681370	-2.215498
H	0.920059	-6.149154	0.774574
H	0.926661	-5.865624	-0.971311
H	-0.581630	-4.150024	1.079809
H	-1.292745	-5.351982	0.007231
H	-0.577973	-3.894519	-0.674193

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	1.720254
F2	C29	1.336650
F3	C29	1.340408
F4	C29	1.335566
O5	C19	1.322232
O5	C14	1.428026
O6	C20	1.366095
O6	C15	1.352584
O7	C30	1.443390
O7	C26	1.313474
O8	C19	1.201983
O9	C26	1.206823
O10	N12	1.212906
O11	N12	1.207873
N12	C16	1.442574
C13	C16	1.392654
C13	C19	1.495717
C13	C17	1.379701
C14	C23	1.516273
C14	C26	1.519283
C14	H32	1.092830
C15	C18	1.389470
C15	C17	1.392141
C16	C21	1.385953
C17	H33	1.083378
C18	H34	1.081222
C18	C21	1.380748
C20	C24	1.387845
C20	C25	1.385158
C21	H35	1.080307
C22	C29	1.498579
C22	C27	1.387222
C22	C28	1.390485
C23	H36	1.088903
C23	H37	1.088245
C23	H38	1.089611
C24	C27	1.385144
C25	H39	1.082289
C25	C28	1.382616
C27	H40	1.081352
C28	H41	1.081231
C30	H43	1.090548
C30	H42	1.091131
C30	C31	1.506184
C31	H45	1.089749
C31	H44	1.089687
C31	H46	1.090136

Solvation input


CPCM Dielectric	-0.04732041Eh
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	-2074.25584595	Eh
Nuclear Repulsion	3243.53874549	Eh
Electronic Energy	-5317.79459144	Eh
One Electron Energy	-9299.08211088	Eh
Two Electron Energy	3981.28751944	Eh
Potential Energy	-4141.79061129	Eh
Kinetic Energy	2067.53476534	Eh
Virial Ratio	2.00325077
Dispersion correction	-0.023863504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.71626	-33.12878	-2.41252
y	-41.98410	42.92927	0.94516
z	-0.05375	1.00816	0.95441
μ [Debye]			7.01854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25584595	Eh
Final Single Point Energy	-2074.27970945
CPCM Dielectric	-0.04732041	Eh
Nuclear Repulsion	3243.53874549	Eh
Dispersion correction	-0.023863504	Eh

Report data

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