Benzpyrimoxan_CONF2_octanol

Title:	Benzpyrimoxan_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352227
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_CONF2_octanol
F	-4.817799	1.970069	0.720277
F	-4.978620	0.040965	1.653840
F	-5.888786	0.381262	-0.260112
O	2.677824	1.487797	-0.134657
O	4.651269	0.484315	0.521749
O	1.238527	-0.779158	-1.454275
N	0.818267	-2.274231	0.225884
N	2.222415	-2.368934	2.118386
C	3.471633	0.335166	-0.201539
C	4.668136	2.841169	-0.004026
C	3.341808	2.609044	-0.704224
C	5.451979	1.540975	0.008559
C	2.678660	-0.795661	0.383832
C	1.551924	-1.304930	-0.276679
C	2.960113	-1.385381	1.596295
C	0.038178	-1.199413	-2.092919
C	-1.197341	-0.706961	-1.392489
C	-2.353596	-1.478858	-1.422261
C	-1.227015	0.526497	-0.751381
C	-3.544320	0.208087	-0.197456
C	-3.522180	-1.027430	-0.834827
C	-2.390923	0.980153	-0.149620
C	1.189068	-2.758979	1.403118
C	-4.802282	0.656026	0.474551
H	3.719410	0.124695	-1.257851
H	5.237141	3.614818	-0.523428
H	4.497378	3.187046	1.018527
H	3.501717	2.443746	-1.778686
H	2.671212	3.461595	-0.595952
H	6.333854	1.605911	0.645565
H	5.790773	1.290915	-1.006096
H	0.013614	-2.285143	-2.203043
H	0.098183	-0.766494	-3.092380
H	3.810495	-1.062689	2.183984
H	-2.343539	-2.447805	-1.906228
H	-0.340080	1.146134	-0.705420
H	-4.406208	-1.650988	-0.873570
H	-2.380997	1.940569	0.348119
H	0.575318	-3.554226	1.810392

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	1.336911
F2	C24	1.341685
F3	C24	1.340043
O4	C11	1.422138
O4	C9	1.401130
O5	C9	1.391737
O5	C12	1.421630
O6	C14	1.327172
O6	C16	1.423137
N7	C23	1.326029
N7	C14	1.315434
N8	C23	1.315884
N8	C15	1.335722
C9	C13	1.500078
C9	H25	1.105209
C10	C12	1.518247
C10	H27	1.092888
C10	H26	1.091823
C10	C11	1.517664
C11	H28	1.098801
C11	H29	1.090076
C12	H31	1.098561
C12	H30	1.089815
C13	C15	1.377335
C13	C14	1.401843
C15	H34	1.082893
C16	C17	1.503203
C16	H33	1.090845
C16	H32	1.091577
C17	C19	1.390438
C17	C18	1.390553
C18	C21	1.383638
C18	H35	1.083136
C19	C22	1.386579
C19	H36	1.082920
C20	C22	1.388776
C20	C24	1.494895
C20	C21	1.390408
C21	H37	1.082511
C22	H38	1.081777
C23	H39	1.083964

Solvation input


CPCM Dielectric	-0.02674884Eh
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	-1253.60660294	Eh
Nuclear Repulsion	2088.31011695	Eh
Electronic Energy	-3341.91671989	Eh
One Electron Energy	-5868.34475832	Eh
Two Electron Energy	2526.42803844	Eh
Potential Energy	-2502.31836026	Eh
Kinetic Energy	1248.71175733	Eh
Virial Ratio	2.00391992
Dispersion correction	-0.017619500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.31581	-38.54554	1.77027
y	4.55242	-3.73736	0.81506
z	-9.33851	7.11434	-2.22417
μ [Debye]			7.51664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60660294	Eh
Final Single Point Energy	-1253.62422244
CPCM Dielectric	-0.02674884	Eh
Nuclear Repulsion	2088.31011695	Eh
Dispersion correction	-0.017619500	Eh

Report data

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