bicyclopyrone_CONF1274_water

Title:	bicyclopyrone_CONF1274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377035
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF1274_water
F	5.182757	1.230235	-0.557778
F	4.720487	3.160099	0.269699
F	5.310446	1.545126	1.563143
O	-0.925725	1.577229	-1.169300
O	-3.108817	-1.057141	2.058275
O	-0.710961	-0.830160	2.271294
O	0.327158	-2.207467	-0.098087
O	-0.985240	-3.941322	-1.935115
N	2.940170	0.138054	0.463053
C	-3.298217	1.442460	-1.157775
C	-4.399491	0.111362	0.435661
C	-4.310452	1.562613	-0.024196
C	-3.802690	0.207190	-1.939037
C	-4.526048	-0.665349	-0.895501
C	-1.922435	1.149062	-0.607651
C	-3.110842	-0.264893	1.098834
C	-1.877746	0.296787	0.584378
C	-0.701281	-0.039226	1.246059
C	0.643903	0.499765	0.948046
C	1.715031	-0.338090	0.623143
C	0.887471	1.854032	1.113207
C	1.562487	-1.827948	0.444325
C	2.173496	2.341824	0.954909
C	3.160284	1.431058	0.629193
C	4.598599	1.847061	0.469680
C	0.202240	-1.927078	-1.480781
C	-1.074391	-2.536305	-1.991140
C	-2.170623	-4.566756	-2.367901
H	-3.233873	2.328435	-1.789257
H	-5.222762	-0.096451	1.118727
H	-4.006563	2.252958	0.764949
H	-5.275328	1.897490	-0.408586
H	-4.495289	0.539804	-2.711871
H	-2.995502	-0.322824	-2.445631
H	-4.117247	-1.674544	-0.829743
H	-5.583637	-0.768769	-1.136933
H	0.083918	2.526787	1.381420
H	2.398276	-2.186778	-0.166868
H	1.649757	-2.313813	1.419920
H	2.375986	3.394618	1.086679
H	1.063355	-2.326724	-2.031842
H	0.171836	-0.848494	-1.670084
H	-1.926697	-2.174593	-1.398462
H	-1.232253	-2.190016	-3.021445
H	-2.424071	-4.298772	-3.400139
H	-2.019449	-5.644857	-2.320526
H	-3.026522	-4.308810	-1.732840
H	-1.691408	-1.121526	2.403734

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.333186
F2	C25	1.333761
F3	C25	1.339236
O4	C15	1.221559
O5	C16	1.244262
O6	C18	1.294904
O6	H48	1.031364
O7	C22	1.401529
O7	C26	1.416356
O8	C27	1.408957
O8	C28	1.408405
N9	C24	1.322086
N9	C20	1.324125
C10	H29	1.089891
C10	C15	1.510462
C10	C13	1.546207
C10	C12	1.524486
C11	C16	1.497325
C11	C12	1.524967
C11	H30	1.089743
C11	C14	1.546379
C12	H32	1.091276
C12	H31	1.091638
C13	H33	1.089770
C13	H34	1.090461
C13	C14	1.540629
C14	H35	1.090833
C14	H36	1.089715
C15	C17	1.466050
C16	C17	1.449371
C17	C18	1.390970
C18	C19	1.479474
C19	C21	1.385873
C19	C20	1.398170
C20	C22	1.508285
C21	C23	1.384507
C21	H37	1.081774
C22	H39	1.093374
C22	H38	1.095837
C23	H40	1.080158
C23	C24	1.381787
C24	C25	1.505740
C26	C27	1.503799
C26	H41	1.097681
C26	H42	1.095492
C27	H43	1.099331
C27	H44	1.098346
C28	H46	1.089679
C28	H45	1.096160
C28	H47	1.096541

Solvation input


CPCM Dielectric	-0.04727573Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65656524	Eh
Nuclear Repulsion	2858.22223753	Eh
Electronic Energy	-4324.87880277	Eh
One Electron Energy	-7694.77269235	Eh
Two Electron Energy	3369.89388958	Eh
Potential Energy	-2927.49394749	Eh
Kinetic Energy	1460.83738225	Eh
Virial Ratio	2.00398346
Dispersion correction	-0.027960075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.57664	48.05607	-3.52057
y	-21.89228	22.97927	1.08699
z	-17.35670	16.76241	-0.59429
μ [Debye]			9.48645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65656524	Eh
Final Single Point Energy	-1466.68452531
CPCM Dielectric	-0.04727573	Eh
Nuclear Repulsion	2858.22223753	Eh
Dispersion correction	-0.027960075	Eh

Report data

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