Benzpyrimoxan_CONF11_gas

Title:	Benzpyrimoxan_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352264
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_CONF11_gas
F	-4.559966	1.503066	-1.706450
F	-5.594963	1.171641	0.153209
F	-5.124799	-0.489224	-1.124005
O	2.655196	1.094098	-1.090409
O	4.234245	0.456234	0.487524
O	1.477269	-0.064381	1.361081
N	0.996803	-2.244194	0.884799
N	2.186684	-3.416036	-0.784219
C	3.515810	0.088189	-0.645985
C	4.159900	2.760764	-0.211726
C	3.346837	2.284259	-1.405151
C	5.022885	1.605325	0.269616
C	2.706231	-1.128107	-0.330354
C	1.704846	-1.160823	0.652281
C	2.889636	-2.309077	-1.013122
C	0.332004	-0.032616	2.193411
C	-0.943428	0.123727	1.410477
C	-2.135958	-0.363694	1.932712
C	-0.966348	0.793390	0.194083
C	-3.349310	0.502082	0.050433
C	-3.331523	-0.172920	1.265729
C	-2.161419	0.976829	-0.484823
C	1.273710	-3.317807	0.157646
C	-4.654836	0.676375	-0.662071
H	4.228619	-0.153530	-1.461858
H	4.783804	3.612412	-0.491860
H	3.492427	3.086050	0.588869
H	4.011514	2.119787	-2.267467
H	2.597934	3.016634	-1.706441
H	5.517770	1.833263	1.213510
H	5.808530	1.393250	-0.472544
H	0.484910	0.838628	2.832853
H	0.281934	-0.916529	2.832649
H	3.642320	-2.369890	-1.793410
H	-2.131181	-0.905567	2.870658
H	-0.048327	1.168707	-0.240350
H	-4.246683	-0.559622	1.695025
H	-2.152130	1.497654	-1.431965
H	0.681891	-4.202009	0.364687

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	1.335345
F2	C24	1.339331
F3	C24	1.338981
O4	C11	1.412060
O4	C9	1.396432
O5	C9	1.391563
O5	C12	1.410619
O6	C14	1.325283
O6	C16	1.416126
N7	C23	1.325924
N7	C14	1.314946
N8	C23	1.315401
N8	C15	1.331126
C9	C13	1.494797
C9	H25	1.110033
C10	C12	1.520353
C10	H27	1.091917
C10	H26	1.092262
C10	C11	1.520655
C11	H28	1.101106
C11	H29	1.089956
C12	H31	1.101370
C12	H30	1.089864
C13	C14	1.403358
C13	C15	1.376408
C15	H34	1.085855
C16	C17	1.504711
C16	H33	1.091986
C16	H32	1.091482
C17	C19	1.388736
C17	C18	1.390121
C18	H35	1.083232
C18	C21	1.382258
C19	H36	1.082755
C19	C22	1.386635
C20	C22	1.386711
C20	C24	1.497477
C20	C21	1.390284
C21	H37	1.082290
C22	H38	1.080936
C23	H39	1.083941

Total SCF energy

	Value	Units
Total Energy	-1253.58106566	Eh
Nuclear Repulsion	2107.84050635	Eh
Electronic Energy	-3361.42157201	Eh
One Electron Energy	-5906.68878747	Eh
Two Electron Energy	2545.26721546	Eh
Potential Energy	-2502.34732659	Eh
Kinetic Energy	1248.76626093	Eh
Virial Ratio	2.00385565
Dispersion correction	-0.017896312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.44121	-37.87454	1.56668
y	6.45778	-5.34741	1.11037
z	4.67656	-4.23660	0.43996
μ [Debye]			5.00738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58106566	Eh
Final Single Point Energy	-1253.59896198
Nuclear Repulsion	2107.84050635	Eh
Dispersion correction	-0.017896312	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License