Benzpyrimoxan_CONF44_octanol

Title:	Benzpyrimoxan_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352215
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_CONF44_octanol
F	-6.205355	0.890095	-0.065434
F	-5.233680	1.830764	-1.737616
F	-4.939799	2.596267	0.249231
O	3.523462	0.699341	1.548993
O	3.983115	0.989761	-0.699965
O	0.753177	-1.191362	0.180048
N	1.947053	-3.125702	-0.060685
N	4.301587	-3.082565	-0.198591
C	3.101034	0.446228	0.238135
C	4.502389	2.784728	0.830885
C	3.582803	2.093892	1.821179
C	4.078036	2.402712	-0.575140
C	3.086626	-1.042218	0.055823
C	1.916972	-1.812731	0.056559
C	4.259607	-1.756055	-0.072880
C	-0.443732	-1.964051	0.151526
C	-1.612592	-1.032356	0.028933
C	-2.798966	-1.339562	0.683167
C	-1.568044	0.097397	-0.784293
C	-3.875310	0.570811	-0.291058
C	-3.927868	-0.549659	0.524994
C	-2.687599	0.895751	-0.939481
C	3.136228	-3.696012	-0.184394
C	-5.064522	1.463513	-0.459665
H	2.099275	0.882738	0.086742
H	4.445806	3.867748	0.958134
H	5.538261	2.484320	1.006012
H	2.574783	2.528371	1.770457
H	3.938760	2.199022	2.846290
H	4.799960	2.735803	-1.320991
H	3.110338	2.863531	-0.816980
H	-0.525061	-2.566798	1.059392
H	-0.428639	-2.652120	-0.698129
H	5.214339	-1.242781	-0.078898
H	-2.850803	-2.209481	1.326049
H	-0.662076	0.363806	-1.312336
H	-4.834108	-0.823101	1.047825
H	-2.622715	1.767248	-1.578136
H	3.144768	-4.775251	-0.282806

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	1.336311
F2	C24	1.340390
F3	C24	1.342096
O4	C9	1.400307
O4	C11	1.422104
O5	C12	1.421626
O5	C9	1.397686
O6	C14	1.325054
O6	C16	1.424940
N7	C23	1.324649
N7	C14	1.318539
N8	C15	1.333115
N8	C23	1.317035
C9	H25	1.103169
C9	C13	1.499639
C10	H26	1.091937
C10	C12	1.517537
C10	H27	1.092678
C10	C11	1.517753
C11	H29	1.090234
C11	H28	1.098840
C12	H31	1.098763
C12	H30	1.090146
C13	C15	1.379135
C13	C14	1.400636
C15	H34	1.083974
C16	H33	1.093426
C16	C17	1.499773
C16	H32	1.092767
C17	C18	1.389202
C17	C19	1.392718
C18	C21	1.386862
C18	H35	1.082933
C19	H36	1.081934
C19	C22	1.383783
C20	C21	1.387140
C20	C24	1.496519
C20	C22	1.391652
C21	H37	1.081385
C22	H38	1.082403
C23	H39	1.083750

Solvation input


CPCM Dielectric	-0.02664275Eh
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	-1253.60591387	Eh
Nuclear Repulsion	2027.34216493	Eh
Electronic Energy	-3280.94807879	Eh
One Electron Energy	-5745.59427361	Eh
Two Electron Energy	2464.64619482	Eh
Potential Energy	-2502.30560082	Eh
Kinetic Energy	1248.69968695	Eh
Virial Ratio	2.00392907
Dispersion correction	-0.016189354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.85935	-36.82400	0.03535
y	0.19425	0.74489	0.93914
z	5.20530	-4.91207	0.29322
μ [Debye]			2.50237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60591387	Eh
Final Single Point Energy	-1253.62210322
CPCM Dielectric	-0.02664275	Eh
Nuclear Repulsion	2027.34216493	Eh
Dispersion correction	-0.016189354	Eh

Report data

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