Benzpyrimoxan_CONF44_gas

Title:	Benzpyrimoxan_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352247
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_CONF44_gas
F	-6.228755	0.835801	-0.039608
F	-5.279221	1.808962	-1.709274
F	-4.991356	2.563767	0.283138
O	3.488149	0.712467	1.543812
O	4.037502	0.980206	-0.686850
O	0.754261	-1.159743	0.131385
N	1.933388	-3.106428	-0.065543
N	4.292333	-3.090257	-0.164881
C	3.118876	0.452699	0.222294
C	4.527855	2.772154	0.850800
C	3.557633	2.097529	1.808474
C	4.147266	2.382487	-0.568541
C	3.094336	-1.035088	0.049574
C	1.920026	-1.793905	0.038080
C	4.262173	-1.763906	-0.055042
C	-0.433195	-1.937090	0.111747
C	-1.612935	-1.015903	0.011822
C	-2.783903	-1.328403	0.688120
C	-1.595255	0.110942	-0.805235
C	-3.899602	0.563571	-0.278079
C	-3.923288	-0.551125	0.545032
C	-2.725675	0.894808	-0.946452
C	3.120231	-3.688629	-0.162352
C	-5.105207	1.439688	-0.434849
H	2.124643	0.894764	0.029070
H	4.491249	3.857366	0.970638
H	5.549442	2.450032	1.065351
H	2.560448	2.554397	1.713445
H	3.869653	2.207163	2.847233
H	4.894142	2.705311	-1.293900
H	3.193854	2.860580	-0.841907
H	-0.498606	-2.553165	1.012939
H	-0.420827	-2.624387	-0.738891
H	5.219587	-1.256421	-0.056097
H	-2.816113	-2.194780	1.337594
H	-0.696239	0.381391	-1.342745
H	-4.820535	-0.827044	1.081256
H	-2.687324	1.762005	-1.592571
H	3.118482	-4.769773	-0.246065

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	1.335386
F2	C24	1.338209
F3	C24	1.338664
O4	C9	1.396514
O4	C11	1.411832
O5	C12	1.411537
O5	C9	1.395951
O6	C14	1.330367
O6	C16	1.419403
N7	C23	1.325491
N7	C14	1.316675
N8	C15	1.331233
N8	C23	1.316009
C9	H25	1.105105
C9	C13	1.497980
C10	H26	1.092422
C10	C12	1.520269
C10	H27	1.092444
C10	C11	1.521049
C11	H29	1.090136
C11	H28	1.100971
C12	H31	1.101043
C12	H30	1.090039
C13	C15	1.380566
C13	C14	1.398191
C15	H34	1.083598
C16	H33	1.093670
C16	C17	1.500119
C16	H32	1.093606
C17	C18	1.387877
C17	C19	1.392004
C18	C21	1.386663
C18	H35	1.083265
C19	H36	1.081799
C19	C22	1.382837
C20	C21	1.385864
C20	C24	1.498546
C20	C22	1.390879
C21	H37	1.081073
C22	H38	1.082114
C23	H39	1.084382

Total SCF energy

	Value	Units
Total Energy	-1253.58289263	Eh
Nuclear Repulsion	2027.58534328	Eh
Electronic Energy	-3281.16823591	Eh
One Electron Energy	-5745.65854145	Eh
Two Electron Energy	2464.49030554	Eh
Potential Energy	-2502.32816959	Eh
Kinetic Energy	1248.74527696	Eh
Virial Ratio	2.00387398
Dispersion correction	-0.016158970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.17946	-36.88703	0.29243
y	0.34713	0.33518	0.68231
z	5.01841	-4.78476	0.23365
μ [Debye]			1.97812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58289263	Eh
Final Single Point Energy	-1253.5990516
Nuclear Repulsion	2027.58534328	Eh
Dispersion correction	-0.016158970	Eh

Report data

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