bicyclopyrone_CONF1530_gas

Title:	bicyclopyrone_CONF1530_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377214
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_CONF1530_gas
F	-4.387871	-2.336996	0.997090
F	-5.267447	-0.745928	-0.146787
F	-4.902245	-2.656498	-1.070867
O	3.388223	1.068509	-1.917411
O	0.931535	-2.156763	0.465480
O	0.965951	0.871562	-2.378323
O	0.420348	1.570887	0.684736
O	0.806601	4.179664	1.846567
N	-2.417894	-0.552730	0.287464
C	4.456566	-0.230140	-0.250789
C	3.222887	-1.782873	1.005958
C	4.417232	-1.723584	0.057526
C	4.336465	0.405457	1.153787
C	3.474803	-0.588811	1.957973
C	3.236988	0.131620	-1.032863
C	1.944278	-1.532748	0.232577
C	2.016715	-0.468912	-0.774255
C	0.854826	0.046661	-1.463982
C	-0.524119	-0.427463	-1.142609
C	-1.193712	-0.125477	0.048210
C	-1.206049	-1.150044	-2.104559
C	-0.558033	0.684817	1.149682
C	-2.484816	-1.615918	-1.839787
C	-3.033935	-1.300253	-0.612534
C	-4.407882	-1.765193	-0.203762
C	-0.074809	2.775654	0.146621
C	-0.377839	3.816159	1.202047
C	0.606435	5.101212	2.876716
H	5.346508	0.098289	-0.788330
H	3.123612	-2.729156	1.537075
H	4.302167	-2.348476	-0.829994
H	5.334410	-2.031338	0.564574
H	5.334941	0.499679	1.582739
H	3.905782	1.406123	1.124160
H	2.545250	-0.136086	2.304137
H	4.004051	-0.935211	2.845954
H	-0.734552	-1.374804	-3.052244
H	-1.357547	1.181720	1.711857
H	-0.069134	-0.000408	1.847711
H	-3.019353	-2.202419	-2.572119
H	-0.975925	2.609224	-0.457966
H	0.694509	3.157717	-0.527110
H	-0.848081	4.679731	0.704822
H	-1.121694	3.434705	1.920210
H	1.575993	5.323760	3.320782
H	0.169129	6.042700	2.518247
H	-0.050042	4.709167	3.664900
H	2.480420	1.216315	-2.332208

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	1.330190
F2	C25	1.334541
F3	C25	1.338167
O4	H48	1.008965
O4	C15	1.297327
O5	C16	1.212141
O6	C18	1.236459
O7	C22	1.399473
O7	C26	1.409330
O8	C27	1.396582
O8	C28	1.396612
N9	C24	1.322231
N9	C20	1.318487
C10	C12	1.525444
C10	H29	1.090327
C10	C13	1.546364
C10	C15	1.493278
C11	C14	1.547766
C11	H30	1.089675
C11	C16	1.515098
C11	C12	1.526269
C12	H31	1.091523
C12	H32	1.092257
C13	H34	1.089816
C13	H33	1.090794
C13	C14	1.541994
C14	H35	1.090348
C14	H36	1.090232
C15	C17	1.384407
C16	C17	1.466528
C17	C18	1.446211
C18	C19	1.493172
C19	C21	1.382932
C19	C20	1.399143
C20	C22	1.507947
C21	H37	1.082097
C21	C23	1.386502
C22	H39	1.093526
C22	H38	1.096438
C23	C24	1.381060
C23	H40	1.079826
C24	C25	1.506982
C26	H42	1.091667
C26	C27	1.512746
C26	H41	1.097832
C27	H44	1.102082
C27	H43	1.101870
C28	H47	1.098133
C28	H46	1.098242
C28	H45	1.089387

Total SCF energy

	Value	Units
Total Energy	-1466.63430086	Eh
Nuclear Repulsion	2851.04302925	Eh
Electronic Energy	-4317.67733011	Eh
One Electron Energy	-7680.64760211	Eh
Two Electron Energy	3362.97027200	Eh
Potential Energy	-2927.56081192	Eh
Kinetic Energy	1460.92651106	Eh
Virial Ratio	2.00390697
Dispersion correction	-0.026842357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.26560	-40.40673	1.85887
y	26.69932	-25.95192	0.74740
z	14.37585	-14.30149	0.07436
μ [Debye]			5.09600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63430086	Eh
Final Single Point Energy	-1466.66114321
Nuclear Repulsion	2851.04302925	Eh
Dispersion correction	-0.026842357	Eh

Report data

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