Benzpyrimoxan_CONF24_gas

Title:	Benzpyrimoxan_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352257
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_CONF24_gas
F	-4.147851	3.057759	-0.469816
F	-5.174359	1.723741	0.863211
F	-5.480974	1.563510	-1.260646
O	3.157974	0.725704	-1.033235
O	2.486833	0.794128	1.187999
O	1.061101	-1.258077	-0.299733
N	2.136618	-3.246851	-0.009345
N	4.423877	-3.312083	0.576520
C	3.401464	0.285647	0.264949
C	2.216707	2.768592	-0.169318
C	3.198144	2.131957	-1.139959
C	2.489101	2.206306	1.216217
C	3.329292	-1.208272	0.276572
C	2.160531	-1.930996	-0.016055
C	4.430693	-1.979606	0.566430
C	-0.154823	-1.962257	-0.470360
C	-1.272432	-0.960099	-0.462240
C	-2.447113	-1.237255	-1.147429
C	-1.179351	0.226616	0.259076
C	-3.414757	0.827551	-0.401366
C	-3.516032	-0.355297	-1.117374
C	-2.241277	1.111778	0.287346
C	3.270084	-3.871044	0.286204
C	-4.557685	1.791926	-0.323417
H	4.422447	0.599063	0.568214
H	2.330603	3.854943	-0.168863
H	1.192146	2.541245	-0.473023
H	4.215583	2.500700	-0.935087
H	2.963203	2.377216	-2.175354
H	1.729408	2.509100	1.937144
H	3.458292	2.576330	1.585752
H	-0.291658	-2.688298	0.336728
H	-0.142925	-2.528491	-1.406079
H	5.376253	-1.501667	0.804924
H	-2.534398	-2.151275	-1.722367
H	-0.269852	0.465922	0.793094
H	-4.415821	-0.597023	-1.665569
H	-2.145819	2.030415	0.851074
H	3.233461	-4.954728	0.285039

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	1.338555
F2	C24	1.339038
F3	C24	1.335303
O4	C11	1.410869
O4	C9	1.392199
O5	C12	1.412462
O5	C9	1.395394
O6	C16	1.415434
O6	C14	1.319863
N7	C14	1.316089
N7	C23	1.327295
N8	C15	1.332533
N8	C23	1.314519
C9	H25	1.110228
C9	C13	1.495706
C10	C12	1.519892
C10	H26	1.092305
C10	C11	1.520088
C10	H27	1.092542
C11	H28	1.101420
C11	H29	1.089675
C12	H30	1.090208
C12	H31	1.101274
C13	C14	1.404978
C13	C15	1.375521
C15	H34	1.085997
C16	C17	1.501145
C16	H32	1.094189
C16	H33	1.093770
C17	C19	1.391852
C17	C18	1.387867
C18	C21	1.386124
C18	H35	1.083330
C19	H36	1.081495
C19	C22	1.382750
C20	C24	1.497458
C20	C22	1.390023
C20	C21	1.386381
C21	H37	1.081004
C22	H38	1.082033
C23	H39	1.084303

Total SCF energy

	Value	Units
Total Energy	-1253.58130944	Eh
Nuclear Repulsion	2093.65245036	Eh
Electronic Energy	-3347.23375980	Eh
One Electron Energy	-5877.95849944	Eh
Two Electron Energy	2530.72473964	Eh
Potential Energy	-2502.34503072	Eh
Kinetic Energy	1248.76372128	Eh
Virial Ratio	2.00385789
Dispersion correction	-0.017799483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.59510	-30.94223	0.65287
y	-1.59089	2.18425	0.59337
z	0.75156	-0.85682	-0.10526
μ [Debye]			2.25835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58130944	Eh
Final Single Point Energy	-1253.59910892
Nuclear Repulsion	2093.65245036	Eh
Dispersion correction	-0.017799483	Eh

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