Benzpyrimoxan_CONF6_water

Title:	Benzpyrimoxan_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352175
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF6_water
F	-5.767529	0.402610	0.057009
F	-4.804031	-0.733730	-1.491544
F	-4.784189	1.413231	-1.566030
O	2.700042	1.205287	-1.012344
O	4.236728	0.429159	0.543611
O	1.432554	0.051186	1.342744
N	0.881209	-2.119246	0.862284
N	2.035202	-3.311450	-0.822686
C	3.507149	0.131386	-0.614897
C	4.327284	2.749417	-0.116115
C	3.475100	2.362977	-1.310294
C	5.111850	1.534045	0.340417
C	2.635162	-1.050969	-0.335291
C	1.625205	-1.055867	0.638202
C	2.780039	-2.224222	-1.037407
C	0.291893	0.142951	2.190879
C	-0.994675	0.217959	1.417641
C	-2.157783	-0.300767	1.973912
C	-1.056552	0.825040	0.167174
C	-3.412541	0.367652	0.040696
C	-3.362831	-0.226623	1.295610
C	-2.256020	0.893188	-0.522340
C	1.126784	-3.193790	0.123951
C	-4.689746	0.369693	-0.734451
H	4.207643	-0.116520	-1.431717
H	5.012322	3.552791	-0.392533
H	3.696162	3.118468	0.695918
H	4.112009	2.167111	-2.182848
H	2.773032	3.151011	-1.580178
H	5.620519	1.711490	1.287508
H	5.872901	1.271485	-0.406125
H	0.447136	1.064855	2.751899
H	0.266972	-0.679099	2.907516
H	3.532227	-2.294803	-1.815397
H	-2.123314	-0.779262	2.944685
H	-0.168363	1.241727	-0.290038
H	-4.249198	-0.647405	1.751097
H	-2.272196	1.358977	-1.498672
H	0.510621	-4.061384	0.326707

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	C24	1.337576
F2	C24	1.343054
F3	C24	1.337690
O4	C11	1.424688
O4	C9	1.400946
O5	C9	1.401105
O5	C12	1.424043
O6	C14	1.326296
O6	C16	1.424381
N7	C23	1.326683
N7	C14	1.317011
N8	C23	1.317266
N8	C15	1.335272
C9	C13	1.495495
C9	H25	1.104239
C10	H26	1.091372
C10	C12	1.516936
C10	H27	1.092662
C10	C11	1.517108
C11	H28	1.097892
C11	H29	1.089373
C12	H30	1.089593
C12	H31	1.097935
C13	C14	1.402756
C13	C15	1.374947
C15	H34	1.084452
C16	C17	1.502924
C16	H33	1.090851
C16	H32	1.090298
C17	C19	1.391418
C17	C18	1.389725
C18	H35	1.082842
C18	C21	1.384822
C19	H36	1.082382
C19	C22	1.385207
C20	C24	1.494025
C20	C22	1.389510
C20	C21	1.389404
C21	H37	1.081745
C22	H38	1.081871
C23	H39	1.083276

Solvation input


CPCM Dielectric	-0.03535341Eh
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	-1253.59994033	Eh
Nuclear Repulsion	2107.74962499	Eh
Electronic Energy	-3361.34956532	Eh
One Electron Energy	-5907.78785114	Eh
Two Electron Energy	2546.43828582	Eh
Potential Energy	-2502.31984601	Eh
Kinetic Energy	1248.71990568	Eh
Virial Ratio	2.00390803
Dispersion correction	-0.017875385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.12340	-38.01440	2.10900
y	8.42593	-6.82439	1.60154
z	5.57550	-5.06722	0.50828
μ [Debye]			6.85399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.59994033	Eh
Final Single Point Energy	-1253.61781571
CPCM Dielectric	-0.03535341	Eh
Nuclear Repulsion	2107.74962499	Eh
Dispersion correction	-0.017875385	Eh

Report data

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