flumorph_Z_CONF3_water

Title:	flumorph_Z_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399145
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_Z_CONF3_water
F	-6.371112	0.929555	-0.046390
O	3.556509	-1.683554	1.796217
O	0.752208	-3.373632	-1.779291
O	1.028238	3.238530	1.258725
O	2.950517	3.100565	-0.443393
N	1.404550	-2.707947	0.278499
C	1.179228	-2.099450	1.578438
C	2.743367	-3.260853	0.141416
C	2.274019	-1.094984	1.888704
C	3.773280	-2.206214	0.501182
C	0.523767	-2.763127	-0.732290
C	-1.080950	-0.816413	-0.519066
C	-0.813203	-2.128291	-0.572045
C	-0.022621	0.213522	-0.569161
C	-2.479803	-0.351650	-0.386150
C	-0.040084	1.257679	0.366185
C	1.002057	0.166082	-1.499258
C	0.961244	2.208536	0.388361
C	-3.390496	-1.036115	0.419503
C	-2.919099	0.785608	-1.065751
C	2.014975	2.135885	-0.546624
C	2.016705	1.120389	-1.486950
C	-4.705035	-0.613351	0.536974
C	-4.231189	1.220051	-0.964858
C	-5.101777	0.509876	-0.161133
C	-0.038772	3.402294	2.174242
C	4.048143	3.059601	-1.336341
H	1.181545	-2.887758	2.338059
H	0.207781	-1.614848	1.621061
H	2.910431	-3.597549	-0.878200
H	2.845694	-4.128938	0.799604
H	2.198536	-0.236727	1.209838
H	2.152298	-0.729136	2.908969
H	4.769715	-2.649398	0.487802
H	3.749353	-1.401489	-0.246631
H	-1.633477	-2.837641	-0.615979
H	-0.844026	1.297711	1.089322
H	1.019975	-0.601926	-2.261025
H	-3.067705	-1.902178	0.982723
H	-2.234011	1.337616	-1.696104
H	2.800507	1.055541	-2.229345
H	-5.403095	-1.142895	1.171898
H	-4.568241	2.096518	-1.502544
H	-0.996311	3.532474	1.663598
H	0.178934	4.302841	2.743411
H	-0.116437	2.559842	2.865920
H	4.621726	2.135229	-1.232008
H	4.687508	3.899893	-1.076831
H	3.732284	3.167322	-2.376880

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	1.341830
O2	C9	1.414125
O2	C10	1.413251
O3	C11	1.233334
O4	C18	1.350152
O4	C26	1.415451
O5	C21	1.347777
O5	C27	1.415562
N6	C8	1.454967
N6	C7	1.452887
N6	C11	1.341834
C7	H28	1.094741
C7	C9	1.517822
C7	H29	1.086446
C8	H31	1.094191
C8	H30	1.086688
C8	C10	1.517371
C9	H33	1.090689
C9	H32	1.096887
C10	H35	1.098808
C10	H34	1.090630
C11	C13	1.488685
C12	C15	1.480021
C12	C14	1.477612
C12	C13	1.339970
C13	H36	1.085337
C14	C16	1.401942
C14	C17	1.384665
C15	C19	1.395325
C15	C20	1.395777
C16	C18	1.381043
C16	H37	1.082059
C17	H38	1.081872
C17	C22	1.392969
C18	C21	1.410611
C19	H39	1.082347
C19	C23	1.385836
C20	C24	1.385821
C20	H40	1.082314
C21	C22	1.383997
C22	H41	1.081527
C23	C25	1.380723
C23	H42	1.082050
C24	C25	1.381393
C24	H43	1.082083
C26	H46	1.092783
C26	H45	1.087352
C26	H44	1.092971
C27	H47	1.092862
C27	H49	1.092745
C27	H48	1.087301

Solvation input


CPCM Dielectric	-0.04905406Eh
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	-1269.07321172	Eh
Nuclear Repulsion	2542.90026681	Eh
Electronic Energy	-3811.97347853	Eh
One Electron Energy	-6786.45370671	Eh
Two Electron Energy	2974.48022818	Eh
Potential Energy	-2532.76282138	Eh
Kinetic Energy	1263.68960966	Eh
Virial Ratio	2.00426022
Dispersion correction	-0.027897723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.20367	-22.91856	0.28511
y	0.77955	0.16854	0.94809
z	5.46739	-4.05914	1.40826
μ [Debye]			4.37555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07321172	Eh
Final Single Point Energy	-1269.10110944
CPCM Dielectric	-0.04905406	Eh
Nuclear Repulsion	2542.90026681	Eh
Dispersion correction	-0.027897723	Eh

Report data

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