bicyclopyrone_CONF591_water

Title:	bicyclopyrone_CONF591_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376995
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_CONF591_water
F	-4.674562	-2.298523	1.210401
F	-5.444548	-0.734176	-0.044124
F	-4.997097	-2.661280	-0.886062
O	0.998097	-2.008916	0.758206
O	3.088505	1.531238	-1.521858
O	0.644079	1.212441	-1.829927
O	0.040093	1.664354	1.370699
O	1.245498	3.751488	-0.105919
N	-2.605618	-0.605675	0.694014
C	3.329792	-1.615839	1.061184
C	4.348473	0.179726	-0.047850
C	4.083017	-0.325194	1.365627
C	4.183534	-2.258779	-0.058677
C	4.883793	-1.081944	-0.764812
C	1.958791	-1.293742	0.513096
C	3.047174	0.556746	-0.666219
C	1.874517	-0.128756	-0.363422
C	0.644184	0.322858	-0.967639
C	-0.686138	-0.291572	-0.670610
C	-1.385712	-0.121947	0.529934
C	-1.309590	-0.971087	-1.703387
C	-0.794246	0.591141	1.717423
C	-2.579079	-1.496636	-1.516655
C	-3.176988	-1.280693	-0.292993
C	-4.575385	-1.752786	-0.002848
C	-0.661074	2.833795	0.991117
C	0.306975	3.984436	0.916574
C	2.234198	4.751361	-0.168908
H	3.214316	-2.275529	1.920867
H	5.039225	1.020782	-0.107076
H	3.517435	0.378869	1.978120
H	5.024584	-0.537463	1.874207
H	4.915073	-2.927232	0.394391
H	3.584470	-2.861775	-0.741492
H	4.703281	-1.059522	-1.839281
H	5.963387	-1.124937	-0.623006
H	-0.804924	-1.109656	-2.650706
H	-1.609698	0.910979	2.375692
H	-0.185729	-0.115964	2.287180
H	-3.070040	-2.037611	-2.312331
H	-1.428974	3.080522	1.733775
H	-1.172015	2.697949	0.029353
H	-0.264304	4.902999	0.727884
H	0.807650	4.113710	1.886245
H	2.818314	4.807845	0.756766
H	2.910223	4.508139	-0.987642
H	1.805030	5.741887	-0.358541
H	2.158604	1.648287	-1.886729

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	1.334031
F2	C25	1.339669
F3	C25	1.335391
O4	C15	1.222492
O5	C16	1.297483
O5	H48	1.005757
O6	C18	1.238910
O7	C26	1.415383
O7	C22	1.402899
O8	C28	1.407566
O8	C27	1.407332
N9	C24	1.325253
N9	C20	1.322530
C10	C12	1.525057
C10	C15	1.511222
C10	H29	1.089762
C10	C13	1.548010
C11	H30	1.089964
C11	C16	1.489263
C11	C14	1.546743
C11	C12	1.524247
C12	H32	1.090990
C12	H31	1.091208
C13	H33	1.089610
C13	H34	1.090284
C13	C14	1.540756
C14	H35	1.089757
C14	H36	1.089716
C15	C17	1.460335
C16	C17	1.391662
C17	C18	1.443175
C18	C19	1.495161
C19	C21	1.384580
C19	C20	1.399815
C20	C22	1.506140
C21	H37	1.082267
C21	C23	1.386605
C22	H39	1.093121
C22	H38	1.095708
C23	C24	1.378940
C23	H40	1.080184
C24	C25	1.504184
C26	H41	1.096397
C26	C27	1.505540
C26	H42	1.097499
C27	H43	1.098054
C27	H44	1.098931
C28	H45	1.096017
C28	H46	1.089262
C28	H47	1.096033

Solvation input


CPCM Dielectric	-0.04666920Eh
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	-1466.65827844	Eh
Nuclear Repulsion	2866.81849407	Eh
Electronic Energy	-4333.47677250	Eh
One Electron Energy	-7714.14182571	Eh
Two Electron Energy	3380.66505320	Eh
Potential Energy	-2927.49607132	Eh
Kinetic Energy	1460.83779289	Eh
Virial Ratio	2.00398435
Dispersion correction	-0.027248424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.67369	-46.38576	3.28793
y	23.54640	-22.36157	1.18483
z	4.03823	-4.28252	-0.24429
μ [Debye]			8.90500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65827844	Eh
Final Single Point Energy	-1466.68552686
CPCM Dielectric	-0.0466692	Eh
Nuclear Repulsion	2866.81849407	Eh
Dispersion correction	-0.027248424	Eh

Report data

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