bicyclopyrone_CONF875_water

Title:	bicyclopyrone_CONF875_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376943
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_CONF875_water
F	-5.305486	-1.410708	1.719724
F	-5.217025	-1.111815	-0.405819
F	-4.763959	-3.041907	0.426741
O	0.906845	-1.584473	-1.072397
O	3.220016	1.039542	2.081276
O	0.764100	0.916754	2.277681
O	-0.288029	2.184288	-0.233269
O	0.914274	3.775895	-2.264626
N	-2.927752	-0.051861	0.512470
C	3.281328	-1.511881	-1.106886
C	4.414397	-0.161018	0.433769
C	4.321498	-1.619911	0.000436
C	3.792199	-0.307031	-1.929337
C	4.517622	0.595885	-0.914021
C	1.923494	-1.172687	-0.533185
C	3.131393	0.207129	1.092391
C	1.910711	-0.295244	0.638046
C	0.713208	0.118939	1.329452
C	-0.636661	-0.433889	1.016181
C	-1.693088	0.405470	0.652052
C	-0.904971	-1.773936	1.241345
C	-1.500575	1.880230	0.402673
C	-2.201654	-2.243530	1.108752
C	-3.172654	-1.331356	0.741878
C	-4.618889	-1.728497	0.613489
C	-0.256341	1.811965	-1.598491
C	0.989491	2.369351	-2.230589
C	2.038723	4.352957	-2.885664
H	3.183458	-2.411981	-1.713475
H	5.244618	0.060938	1.103593
H	4.038910	-2.295596	0.809126
H	5.278104	-1.955659	-0.402916
H	4.487032	-0.670198	-2.686406
H	2.989466	0.207273	-2.457872
H	4.093321	1.599179	-0.860233
H	5.570996	0.709794	-1.168046
H	-0.114304	-2.451276	1.536644
H	-2.358344	2.247098	-0.172263
H	-1.504135	2.411104	1.357950
H	-2.425841	-3.284734	1.290022
H	-1.146741	2.187126	-2.119715
H	-0.250028	0.723269	-1.717365
H	1.877494	2.039833	-1.672168
H	1.075487	1.953294	-3.243329
H	2.148365	4.022456	-3.925132
H	1.908652	5.434699	-2.881072
H	2.968877	4.114607	-2.356336
H	2.281574	1.219415	2.404145

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	1.340209
F2	C25	1.333061
F3	C25	1.334528
O4	C15	1.222249
O5	C16	1.295631
O5	H48	1.008599
O6	C18	1.240257
O7	C22	1.402548
O7	C26	1.415436
O8	C27	1.408965
O8	C28	1.408217
N9	C24	1.322767
N9	C20	1.324020
C10	C13	1.545664
C10	C15	1.512580
C10	H29	1.089821
C10	C12	1.523084
C11	C16	1.488427
C11	C12	1.524722
C11	H30	1.089585
C11	C14	1.549224
C12	H32	1.091107
C12	H31	1.091048
C13	H33	1.089879
C13	H34	1.090063
C13	C14	1.540248
C14	H35	1.090653
C14	H36	1.089542
C15	C17	1.463507
C16	C17	1.396020
C17	C18	1.443469
C18	C19	1.491946
C19	C21	1.385069
C19	C20	1.397552
C20	C22	1.508035
C21	C23	1.385455
C21	H37	1.082195
C22	H39	1.092883
C22	H38	1.095861
C23	H40	1.080382
C23	C24	1.381846
C24	C25	1.505258
C26	H42	1.095185
C26	H41	1.097831
C26	C27	1.504103
C27	H44	1.098245
C27	H43	1.099530
C28	H45	1.096242
C28	H46	1.089544
C28	H47	1.096442

Solvation input


CPCM Dielectric	-0.04896517Eh
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	-1466.65847127	Eh
Nuclear Repulsion	2851.88858101	Eh
Electronic Energy	-4318.54705228	Eh
One Electron Energy	-7682.57869609	Eh
Two Electron Energy	3364.03164382	Eh
Potential Energy	-2927.49466885	Eh
Kinetic Energy	1460.83619757	Eh
Virial Ratio	2.00398558
Dispersion correction	-0.027655951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.57458	-47.21770	4.35688
y	20.09690	-21.14498	-1.04808
z	-19.73600	19.14369	-0.59231
μ [Debye]			11.48929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65847127	Eh
Final Single Point Energy	-1466.68612722
CPCM Dielectric	-0.04896517	Eh
Nuclear Repulsion	2851.88858101	Eh
Dispersion correction	-0.027655951	Eh

Report data

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