Benzpyrimoxan_CONF4_octanol

Title:	Benzpyrimoxan_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352219
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_CONF4_octanol
F	-4.351010	1.071825	-1.801696
F	-4.857321	2.100627	0.012048
F	-5.697868	0.161727	-0.395045
O	4.503301	0.604524	-0.556327
O	2.495366	1.378705	0.273308
O	1.268557	-1.059965	1.440635
N	0.904516	-2.463927	-0.330208
N	2.269113	-2.345582	-2.249337
C	3.381319	0.296238	0.207451
C	4.356317	2.904256	0.175010
C	5.242190	1.682973	0.002810
C	3.094574	2.497619	0.913809
C	2.654603	-0.851890	-0.429090
C	1.583755	-1.481557	0.221284
C	2.945167	-1.342899	-1.682968
C	0.048729	-1.500580	2.026881
C	-1.153190	-0.881319	1.366982
C	-2.365695	-1.558541	1.360045
C	-1.085264	0.383286	0.787830
C	-3.409986	0.256860	0.187654
C	-3.492825	-0.995477	0.779108
C	-2.201082	0.945369	0.196210
C	1.283280	-2.852248	-1.540024
C	-4.581778	0.888841	-0.492577
H	3.701461	0.025722	1.230081
H	4.889469	3.673442	0.737405
H	4.100230	3.325421	-0.800410
H	5.664802	1.380309	0.970358
H	6.072516	1.878957	-0.675458
H	2.351477	3.295183	0.917990
H	3.325890	2.250722	1.959215
H	0.114972	-1.177977	3.066906
H	-0.021909	-2.589502	2.021506
H	3.750951	-0.919454	-2.269275
H	-2.436252	-2.543781	1.804709
H	-0.157201	0.938865	0.780667
H	-4.420102	-1.551907	0.787202
H	-2.116787	1.924804	-0.257857
H	0.717543	-3.663183	-1.984209

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	1.341838
F2	C24	1.341266
F3	C24	1.335614
O4	C9	1.391848
O4	C11	1.421845
O5	C12	1.421710
O5	C9	1.400352
O6	C14	1.328121
O6	C16	1.423308
N7	C14	1.315507
N7	C23	1.325862
N8	C15	1.335364
N8	C23	1.315942
C9	H25	1.105189
C9	C13	1.500499
C10	H26	1.091873
C10	C11	1.518537
C10	H27	1.092888
C10	C12	1.517621
C11	H29	1.089908
C11	H28	1.098342
C12	H31	1.098790
C12	H30	1.090100
C13	C14	1.402206
C13	C15	1.377580
C15	H34	1.082751
C16	C17	1.504513
C16	H32	1.090923
C16	H33	1.091224
C17	C19	1.392572
C17	C18	1.388829
C18	H35	1.083237
C18	C21	1.387426
C19	H36	1.081675
C19	C22	1.382390
C20	C22	1.391246
C20	C24	1.495062
C20	C21	1.387454
C21	H37	1.081445
C22	H38	1.082855
C23	H39	1.083962

Solvation input


CPCM Dielectric	-0.02604389Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60606428	Eh
Nuclear Repulsion	2100.33410295	Eh
Electronic Energy	-3353.94016723	Eh
One Electron Energy	-5892.37262907	Eh
Two Electron Energy	2538.43246184	Eh
Potential Energy	-2502.31564788	Eh
Kinetic Energy	1248.70958360	Eh
Virial Ratio	2.00392123
Dispersion correction	-0.017902322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.07770	-36.45942	1.61828
y	2.83540	-2.21425	0.62115
z	9.86188	-7.59414	2.26773
μ [Debye]			7.25516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60606428	Eh
Final Single Point Energy	-1253.6239666
CPCM Dielectric	-0.02604389	Eh
Nuclear Repulsion	2100.33410295	Eh
Dispersion correction	-0.017902322	Eh

Report data

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