Benzpyrimoxan_CONF40_octanol

Title:	Benzpyrimoxan_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352218
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_octanol
F	-5.960100	0.950913	0.530071
F	-5.602967	1.552289	-1.498748
F	-4.812291	2.720715	0.123319
O	4.217736	0.853403	1.200618
O	3.171049	0.850171	-0.860949
O	0.850281	-1.167372	-0.073703
N	1.984530	-3.144272	0.083143
N	4.290050	-3.171986	0.575840
C	3.119818	0.409866	0.466904
C	4.299999	2.857043	-0.143676
C	4.273082	2.272979	1.256118
C	3.152418	2.269262	-0.944219
C	3.131567	-1.089231	0.437645
C	1.977853	-1.829020	0.143071
C	4.269679	-1.838419	0.639622
C	-0.346865	-1.918035	-0.260675
C	-1.511769	-0.975105	-0.298714
C	-2.592854	-1.278016	-1.119517
C	-1.582660	0.150772	0.515330
C	-3.787978	0.640678	-0.311785
C	-3.727472	-0.484668	-1.124821
C	-2.710997	0.955973	0.507513
C	3.141387	-3.752989	0.303499
C	-5.033820	1.469204	-0.290882
H	2.195817	0.785427	0.940871
H	4.207274	3.943964	-0.096571
H	5.252601	2.628647	-0.627803
H	3.406139	2.656550	1.811217
H	5.168647	2.531264	1.821256
H	3.225604	2.523612	-2.001614
H	2.192331	2.654682	-0.574149
H	-0.474507	-2.627580	0.561267
H	-0.292060	-2.495739	-1.185690
H	5.212530	-1.357139	0.868524
H	-2.552330	-2.146712	-1.765095
H	-0.762050	0.412955	1.170001
H	-4.551616	-0.752915	-1.772780
H	-2.735984	1.823557	1.153285
H	3.134807	-4.835065	0.242042

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	1.341858
F2	C24	1.337823
F3	C24	1.336756
O4	C11	1.421738
O4	C9	1.393013
O5	C9	1.399888
O5	C12	1.421654
O6	C14	1.325212
O6	C16	1.425346
N7	C23	1.325674
N7	C14	1.316633
N8	C15	1.335247
N8	C23	1.315736
C9	H25	1.104296
C9	C13	1.499429
C10	C11	1.516997
C10	H26	1.091886
C10	H27	1.092700
C10	C12	1.517662
C11	H29	1.090013
C11	H28	1.098568
C12	H30	1.090016
C12	H31	1.098757
C13	C15	1.377453
C13	C14	1.401827
C15	H34	1.083049
C16	C17	1.499188
C16	H32	1.093314
C16	H33	1.091970
C17	C18	1.390761
C17	C19	1.391148
C18	C21	1.384481
C18	H35	1.083072
C19	C22	1.386201
C19	H36	1.082005
C20	C21	1.389637
C20	C22	1.389442
C20	C24	1.496334
C21	H37	1.082137
C22	H38	1.081826
C23	H39	1.083840

Solvation input


CPCM Dielectric	-0.02710851Eh
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	-1253.60667054	Eh
Nuclear Repulsion	2036.15209242	Eh
Electronic Energy	-3289.75876297	Eh
One Electron Energy	-5763.27513486	Eh
Two Electron Energy	2473.51637189	Eh
Potential Energy	-2502.32153466	Eh
Kinetic Energy	1248.71486412	Eh
Virial Ratio	2.00391747
Dispersion correction	-0.016312311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.41238	-36.32780	0.08458
y	0.54191	0.48136	1.02327
z	1.45940	-1.29845	0.16094
μ [Debye]			2.64168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60667054	Eh
Final Single Point Energy	-1253.62298285
CPCM Dielectric	-0.02710851	Eh
Nuclear Repulsion	2036.15209242	Eh
Dispersion correction	-0.016312311	Eh

Report data

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