Benzpyrimoxan_CONF41_water

Title:	Benzpyrimoxan_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352184
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_CONF41_water
F	-5.076675	2.494157	0.432105
F	-6.205439	0.711054	0.011796
F	-5.330343	1.830698	-1.598399
O	3.806149	1.005688	1.266781
O	3.798525	0.749911	-1.035748
O	0.781937	-1.175353	-0.009020
N	1.956534	-3.106041	0.349119
N	4.296141	-3.051540	0.680053
C	3.125605	0.472312	0.163749
C	4.599655	2.827829	-0.107300
C	3.913054	2.422961	1.184108
C	3.899481	2.150590	-1.270060
C	3.093548	-1.018028	0.321962
C	1.932040	-1.792628	0.222027
C	4.254787	-1.724582	0.550634
C	-0.417530	-1.945873	-0.016968
C	-1.588995	-1.016255	-0.125272
C	-2.705942	-1.430680	-0.845603
C	-1.627720	0.210766	0.527197
C	-3.874201	0.578087	-0.246063
C	-3.843143	-0.646298	-0.905407
C	-2.762642	1.007257	0.465549
C	3.135596	-3.667009	0.573032
C	-5.114241	1.406861	-0.342656
H	2.112884	0.903922	0.121065
H	4.557690	3.911748	-0.226860
H	5.652535	2.537529	-0.081572
H	2.913829	2.874110	1.240714
H	4.475463	2.746984	2.059217
H	4.450987	2.274430	-2.201610
H	2.898060	2.577212	-1.413142
H	-0.494606	-2.527717	0.905084
H	-0.413192	-2.649355	-0.851834
H	5.201800	-1.205487	0.639545
H	-2.688693	-2.380062	-1.365857
H	-0.778000	0.562060	1.097625
H	-4.697305	-0.996664	-1.470708
H	-2.761745	1.957080	0.982314
H	3.141339	-4.745940	0.668898

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	1.335619
F2	C24	1.341826
F3	C24	1.342843
O4	C11	1.423702
O4	C9	1.401538
O5	C9	1.403095
O5	C12	1.423726
O6	C14	1.325575
O6	C16	1.425653
N7	C23	1.324768
N7	C14	1.319775
N8	C15	1.333895
N8	C23	1.317999
C9	H25	1.101686
C9	C13	1.499057
C10	H27	1.092471
C10	C11	1.517588
C10	H26	1.091300
C10	C12	1.516874
C11	H29	1.089546
C11	H28	1.097812
C12	H30	1.089624
C12	H31	1.097872
C13	C15	1.378400
C13	C14	1.399676
C15	H34	1.083604
C16	C17	1.499416
C16	H32	1.093006
C16	H33	1.091745
C17	C18	1.392191
C17	C19	1.390250
C18	C21	1.382772
C18	H35	1.082722
C19	H36	1.082044
C19	C22	1.387893
C20	C21	1.390977
C20	C24	1.494622
C20	C22	1.387855
C21	H37	1.082550
C22	H38	1.081300
C23	H39	1.083197

Solvation input


CPCM Dielectric	-0.03189216Eh
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	-1253.60018705	Eh
Nuclear Repulsion	2024.86828324	Eh
Electronic Energy	-3278.46847029	Eh
One Electron Energy	-5740.70122970	Eh
Two Electron Energy	2462.23275941	Eh
Potential Energy	-2502.29527220	Eh
Kinetic Energy	1248.69508515	Eh
Virial Ratio	2.00392818
Dispersion correction	-0.016190954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.59046	-37.54409	0.04637
y	0.83447	0.23163	1.06610
z	1.24428	-1.34887	-0.10459
μ [Debye]			2.72538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60018705	Eh
Final Single Point Energy	-1253.61637801
CPCM Dielectric	-0.03189216	Eh
Nuclear Repulsion	2024.86828324	Eh
Dispersion correction	-0.016190954	Eh

Report data

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