bicyclopyrone_CONF815_gas

Title:	bicyclopyrone_CONF815_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377169
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_CONF815_gas
F	-5.427093	-1.253073	0.360062
F	-5.121116	-2.844425	-1.055375
F	-4.408591	-3.045258	0.969622
O	0.749771	-1.480742	1.234083
O	2.982676	1.185143	-1.931701
O	0.618404	0.677202	-2.328899
O	-0.402486	1.911287	0.421752
O	1.907245	4.513223	1.198464
N	-2.795260	-0.632238	0.375734
C	3.074308	-1.032085	1.492893
C	4.156243	0.360155	-0.049748
C	3.815830	0.300338	1.435160
C	3.986787	-1.968979	0.666872
C	4.741475	-1.046165	-0.312095
C	1.725154	-0.900057	0.809022
C	2.889591	0.507077	-0.829336
C	1.706944	-0.077314	-0.405309
C	0.530574	0.103134	-1.238442
C	-0.796825	-0.494814	-0.904591
C	-1.614144	-0.090071	0.155943
C	-1.291030	-1.457359	-1.767646
C	-1.212436	0.997854	1.105342
C	-2.529543	-2.031714	-1.528511
C	-3.233547	-1.585517	-0.427179
C	-4.562247	-2.180059	-0.036541
C	0.363691	2.737972	1.253506
C	1.087407	3.735937	0.372853
C	2.572980	5.529485	0.507755
H	2.905535	-1.405383	2.502746
H	4.844125	1.159649	-0.326769
H	3.226394	1.152382	1.779491
H	4.728469	0.265732	2.034299
H	4.683331	-2.477811	1.333680
H	3.419643	-2.749085	0.158805
H	4.642335	-1.351873	-1.353584
H	5.809486	-1.028526	-0.090987
H	-0.707648	-1.771344	-2.623233
H	-2.117721	1.472888	1.501131
H	-0.684231	0.546953	1.956777
H	-2.920994	-2.790889	-2.189376
H	1.090179	2.147517	1.831552
H	-0.266493	3.272105	1.977440
H	1.674629	3.205325	-0.391110
H	0.352494	4.352761	-0.164798
H	1.877395	6.232355	0.031363
H	3.178384	6.081865	1.225260
H	3.236711	5.137052	-0.273657
H	2.066494	1.137235	-2.366051

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	1.328366
F2	C25	1.338559
F3	C25	1.335868
O4	C15	1.212124
O5	H48	1.015059
O5	C16	1.297554
O6	C18	1.235461
O7	C22	1.399169
O7	C26	1.400803
O8	C28	1.397523
O8	C27	1.399265
N9	C20	1.318062
N9	C24	1.321176
C10	C12	1.525955
C10	C13	1.546835
C10	C15	1.518330
C10	H29	1.089788
C11	C12	1.524602
C11	H30	1.090465
C11	C16	1.494574
C11	C14	1.545658
C12	H31	1.091777
C12	H32	1.092280
C13	H33	1.090283
C13	H34	1.090115
C13	C14	1.542568
C14	H35	1.089947
C14	H36	1.090801
C15	C17	1.466914
C16	C17	1.385628
C17	C18	1.452762
C18	C19	1.493649
C19	C20	1.398771
C19	C21	1.384050
C20	C22	1.498769
C21	H37	1.082105
C21	C23	1.385996
C22	H38	1.096288
C22	H39	1.098751
C23	C24	1.381175
C23	H40	1.079964
C24	C25	1.507157
C26	H42	1.098413
C26	H41	1.100254
C26	C27	1.515008
C27	H43	1.100008
C27	H44	1.099835
C28	H46	1.089243
C28	H45	1.097640
C28	H47	1.097792

Total SCF energy

	Value	Units
Total Energy	-1466.63449812	Eh
Nuclear Repulsion	2843.68551930	Eh
Electronic Energy	-4310.32001742	Eh
One Electron Energy	-7665.45569257	Eh
Two Electron Energy	3355.13567515	Eh
Potential Energy	-2927.55890951	Eh
Kinetic Energy	1460.92441139	Eh
Virial Ratio	2.00390854
Dispersion correction	-0.027281435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.55717	-49.86492	2.69225
y	27.74602	-27.22215	0.52387
z	5.94805	-6.22113	-0.27307
μ [Debye]			7.00596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63449812	Eh
Final Single Point Energy	-1466.66177956
Nuclear Repulsion	2843.6855193	Eh
Dispersion correction	-0.027281435	Eh

Report data

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