Benzpyrimoxan_CONF40_water

Title:	Benzpyrimoxan_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352185
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_CONF40_water
F	-5.941979	0.968010	0.548877
F	-5.598550	1.556777	-1.486530
F	-4.793978	2.733160	0.123121
O	4.193861	0.854898	1.213090
O	3.197208	0.842452	-0.877402
O	0.852663	-1.181452	-0.084026
N	1.991704	-3.158761	0.083855
N	4.303746	-3.172602	0.570855
C	3.112510	0.402196	0.453075
C	4.288382	2.860589	-0.130581
C	4.233162	2.277573	1.268459
C	3.164821	2.264231	-0.957254
C	3.130985	-1.096643	0.427658
C	1.980034	-1.842254	0.137553
C	4.273326	-1.837751	0.628640
C	-0.350513	-1.926272	-0.260230
C	-1.508994	-0.975934	-0.298115
C	-2.594674	-1.278498	-1.113040
C	-1.569252	0.155173	0.509564
C	-3.777109	0.648457	-0.307836
C	-3.726111	-0.480758	-1.116318
C	-2.694282	0.965193	0.503210
C	3.154451	-3.757013	0.304721
C	-5.020261	1.479608	-0.282373
H	2.177307	0.777803	0.902032
H	4.183472	3.945923	-0.084915
H	5.253973	2.642246	-0.592359
H	3.347699	2.649906	1.799889
H	5.111501	2.545236	1.854818
H	3.257021	2.522877	-2.011633
H	2.193773	2.635258	-0.603750
H	-0.479263	-2.627341	0.567765
H	-0.305647	-2.508263	-1.182308
H	5.214111	-1.351249	0.851471
H	-2.559562	-2.150630	-1.753759
H	-0.743602	0.417908	1.157514
H	-4.554593	-0.747992	-1.758739
H	-2.712573	1.836487	1.143808
H	3.152170	-4.838861	0.250980

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	1.342488
F2	C24	1.338046
F3	C24	1.336795
O4	C11	1.424294
O4	C9	1.397098
O5	C9	1.403983
O5	C12	1.424388
O6	C14	1.325414
O6	C16	1.425986
N7	C23	1.326148
N7	C14	1.317653
N8	C15	1.336447
N8	C23	1.316527
C9	H25	1.103289
C9	C13	1.499168
C10	C11	1.516664
C10	H26	1.091348
C10	H27	1.092373
C10	C12	1.517043
C11	H29	1.089468
C11	H28	1.097768
C12	H30	1.089547
C12	H31	1.097980
C13	C15	1.376437
C13	C14	1.401708
C15	H34	1.082319
C16	C17	1.498885
C16	H32	1.092543
C16	H33	1.091309
C17	C18	1.390809
C17	C19	1.391179
C18	C21	1.384395
C18	H35	1.082759
C19	C22	1.386314
C19	H36	1.081927
C20	C21	1.389738
C20	C22	1.389472
C20	C24	1.495623
C21	H37	1.081897
C22	H38	1.081598
C23	H39	1.083184

Solvation input


CPCM Dielectric	-0.03224904Eh
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	-1253.60079015	Eh
Nuclear Repulsion	2036.00300742	Eh
Electronic Energy	-3289.60379757	Eh
One Electron Energy	-5763.04738458	Eh
Two Electron Energy	2473.44358702	Eh
Potential Energy	-2502.30441558	Eh
Kinetic Energy	1248.70362543	Eh
Virial Ratio	2.00392180
Dispersion correction	-0.016324773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.24386	-36.25125	-0.00739
y	0.51072	0.55767	1.06839
z	1.42044	-1.24042	0.18002
μ [Debye]			2.75398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60079015	Eh
Final Single Point Energy	-1253.61711492
CPCM Dielectric	-0.03224904	Eh
Nuclear Repulsion	2036.00300742	Eh
Dispersion correction	-0.016324773	Eh

Report data

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