bicyclopyrone_CONF1522_water

Title:	bicyclopyrone_CONF1522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377016
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_CONF1522_water
F	-4.699210	-3.024828	-0.255803
F	-5.180906	-1.091929	0.554704
F	-5.312530	-1.428974	-1.563016
O	3.220575	1.084035	-2.081366
O	0.911238	-1.523457	1.081864
O	0.744913	1.050933	-2.203033
O	-0.259616	2.201208	0.369212
O	1.239919	3.540890	2.731540
N	-2.916089	-0.011144	-0.372656
C	4.418840	-0.262089	-0.551477
C	3.283134	-1.619973	0.979967
C	4.262989	-1.733075	-0.180126
C	4.624267	0.425076	0.821827
C	3.902398	-0.487852	1.830387
C	3.130387	0.204757	-1.132679
C	1.922855	-1.172690	0.492474
C	1.907174	-0.263968	-0.654119
C	0.702378	0.210764	-1.293301
C	-0.641717	-0.352681	-0.973209
C	-1.690545	0.462089	-0.538890
C	-0.908752	-1.684427	-1.244509
C	-1.493975	1.926548	-0.237253
C	-2.194982	-2.171009	-1.081107
C	-3.158306	-1.283663	-0.639691
C	-4.592217	-1.710588	-0.468142
C	-0.191115	1.795349	1.724374
C	1.139842	2.195156	2.323678
C	1.329193	4.484403	1.686458
H	5.229713	-0.053855	-1.248896
H	3.159173	-2.540625	1.549835
H	3.903825	-2.351610	-1.003734
H	5.215970	-2.140841	0.159876
H	5.692686	0.475382	1.028281
H	4.249040	1.448853	0.832691
H	3.159003	0.041836	2.426216
H	4.613976	-0.927439	2.529002
H	-0.123803	-2.342493	-1.594572
H	-1.527391	2.494664	-1.169834
H	-2.331389	2.269842	0.379761
H	-2.417192	-3.206636	-1.294067
H	-0.290241	0.707127	1.808045
H	-1.014046	2.236665	2.301616
H	1.289348	1.596454	3.224016
H	1.948542	1.936885	1.624576
H	2.052060	4.182048	0.920843
H	0.369653	4.670994	1.197676
H	1.670192	5.423306	2.121169
H	2.283741	1.321954	-2.360738

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	1.335576
F2	C25	1.332482
F3	C25	1.340487
O4	H48	1.006137
O4	C15	1.296638
O5	C16	1.222206
O6	C18	1.239074
O7	C22	1.402455
O7	C26	1.416290
O8	C28	1.410809
O8	C27	1.409740
N9	C24	1.322604
N9	C20	1.324213
C10	C12	1.525120
C10	H29	1.089619
C10	C13	1.549309
C10	C15	1.488574
C11	C14	1.545445
C11	C16	1.512637
C11	H30	1.089824
C11	C12	1.522736
C12	H32	1.090893
C12	H31	1.090832
C13	H34	1.090428
C13	H33	1.089345
C13	C14	1.540041
C14	H35	1.090054
C14	H36	1.089790
C15	C17	1.394623
C16	C17	1.463112
C17	C18	1.444111
C18	C19	1.492153
C19	C21	1.385084
C19	C20	1.397327
C20	C22	1.508067
C21	H37	1.082469
C21	C23	1.384865
C22	H39	1.095363
C22	H38	1.092511
C23	C24	1.382109
C23	H40	1.080395
C24	C25	1.505920
C26	C27	1.513426
C26	H42	1.097809
C26	H41	1.095926
C27	H43	1.091515
C27	H44	1.099747
C28	H45	1.095501
C28	H47	1.089400
C28	H46	1.092905

Solvation input


CPCM Dielectric	-0.04471805Eh
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	-1466.65562678	Eh
Nuclear Repulsion	2865.30147802	Eh
Electronic Energy	-4331.95710480	Eh
One Electron Energy	-7708.99560160	Eh
Two Electron Energy	3377.03849680	Eh
Potential Energy	-2927.49391515	Eh
Kinetic Energy	1460.83828837	Eh
Virial Ratio	2.00398219
Dispersion correction	-0.028557565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.35201	-45.56806	3.78396
y	19.57115	-20.57471	-1.00356
z	14.04816	-14.66803	-0.61987
μ [Debye]			10.07453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65562678	Eh
Final Single Point Energy	-1466.68418435
CPCM Dielectric	-0.04471805	Eh
Nuclear Repulsion	2865.30147802	Eh
Dispersion correction	-0.028557565	Eh

Report data

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