Benzpyrimoxan_CONF48_gas

Title:	Benzpyrimoxan_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352245
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_CONF48_gas
F	-5.469193	1.722984	-1.813432
F	-4.870944	2.691873	0.016182
F	-6.001514	0.865861	0.085828
O	4.253570	0.827243	1.268056
O	3.242403	0.825216	-0.812044
O	0.852326	-1.110647	-0.061747
N	1.933930	-3.112830	0.127449
N	4.217483	-3.201236	0.716579
C	3.157997	0.408671	0.517174
C	4.450531	2.787879	-0.124426
C	4.376262	2.233326	1.289579
C	3.279075	2.231772	-0.919024
C	3.123067	-1.089050	0.515037
C	1.961725	-1.799027	0.186989
C	4.231189	-1.868962	0.770079
C	-0.319376	-1.848880	-0.383540
C	-1.479092	-0.903680	-0.466939
C	-2.355501	-0.980101	-1.540168
C	-1.745578	0.006740	0.551440
C	-3.757474	0.703698	-0.564475
C	-3.491680	-0.188784	-1.591266
C	-2.873906	0.805513	0.504443
C	3.066961	-3.748833	0.394671
C	-5.024296	1.502352	-0.572598
H	2.234223	0.819647	0.968192
H	4.419746	3.879626	-0.106117
H	5.391553	2.490601	-0.592469
H	3.520979	2.678811	1.820345
H	5.273487	2.463857	1.863922
H	3.359900	2.468126	-1.979950
H	2.336407	2.668073	-0.554370
H	-0.507616	-2.607493	0.381319
H	-0.184113	-2.381089	-1.328446
H	5.173545	-1.406730	1.035160
H	-2.154865	-1.670304	-2.350041
H	-1.071536	0.092164	1.393922
H	-4.158789	-0.273752	-2.437831
H	-3.062479	1.503366	1.309179
H	3.032260	-4.831272	0.341150

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	1.336518
F2	C24	1.336091
F3	C24	1.339254
O4	C11	1.411590
O4	C9	1.392590
O5	C9	1.395512
O5	C12	1.411095
O6	C14	1.329098
O6	C16	1.421768
N7	C14	1.315445
N7	C23	1.326524
N8	C15	1.333418
N8	C23	1.314225
C9	H25	1.107103
C9	C13	1.498130
C10	H26	1.092334
C10	C11	1.520676
C10	H27	1.092227
C10	C12	1.520839
C11	H28	1.100763
C11	H29	1.089967
C12	H30	1.089936
C12	H31	1.100888
C13	C14	1.400142
C13	C15	1.378856
C15	H34	1.082572
C16	C17	1.498432
C16	H32	1.093589
C16	H33	1.092881
C17	C18	1.387715
C17	C19	1.391753
C18	C21	1.385531
C18	H35	1.082834
C19	H36	1.082315
C19	C22	1.383247
C20	C21	1.386171
C20	C24	1.497582
C20	C22	1.390555
C21	H37	1.081169
C22	H38	1.081739
C23	H39	1.084317

Total SCF energy

	Value	Units
Total Energy	-1253.58333969	Eh
Nuclear Repulsion	2035.10213724	Eh
Electronic Energy	-3288.68547693	Eh
One Electron Energy	-5760.76449356	Eh
Two Electron Energy	2472.07901663	Eh
Potential Energy	-2502.34502788	Eh
Kinetic Energy	1248.76168819	Eh
Virial Ratio	2.00386115
Dispersion correction	-0.016175269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.03069	-36.70124	0.32945
y	0.42621	0.36799	0.79420
z	2.43631	-2.45449	-0.01818
μ [Debye]			2.18598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58333969	Eh
Final Single Point Energy	-1253.59951496
Nuclear Repulsion	2035.10213724	Eh
Dispersion correction	-0.016175269	Eh

Report data

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