Benzpyrimoxan_CONF7_octanol

Title:	Benzpyrimoxan_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352206
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_CONF7_octanol
F	-4.775707	0.088969	1.781639
F	-5.776684	0.346239	-0.103845
F	-4.773848	2.008984	0.820690
O	4.201419	0.236123	-0.743461
O	2.663817	1.457838	0.486404
O	1.407185	-0.508245	-1.294605
N	0.919661	-2.348409	-0.030026
N	2.130627	-2.820501	1.939150
C	3.504062	0.340601	0.461755
C	4.206123	2.641499	-0.945049
C	5.030881	1.367557	-0.971695
C	3.390907	2.669800	0.335008
C	2.669795	-0.887792	0.643506
C	1.643729	-1.268222	-0.235232
C	2.854912	-1.721768	1.722360
C	0.244291	-0.762103	-2.073943
C	-1.023501	-0.387381	-1.357084
C	-2.203940	-1.054826	-1.659989
C	-1.053931	0.645022	-0.424366
C	-3.418991	0.330512	-0.121761
C	-3.398054	-0.699486	-1.053342
C	-2.240916	0.997189	0.195231
C	1.199409	-3.074085	1.043787
C	-4.684934	0.693528	0.586443
H	4.227510	0.414150	1.294820
H	4.861624	3.513485	-0.990766
H	3.543942	2.679139	-1.813668
H	5.820960	1.411523	-0.209091
H	5.512018	1.216181	-1.938084
H	2.659124	3.477717	0.331910
H	4.049721	2.820048	1.201515
H	0.210264	-1.801388	-2.405489
H	0.370906	-0.137203	-2.959144
H	3.623475	-1.493334	2.453651
H	-2.195358	-1.867255	-2.376570
H	-0.151391	1.183796	-0.165708
H	-4.298763	-1.240637	-1.310750
H	-2.232833	1.798469	0.922900
H	0.596258	-3.962022	1.193609

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	1.342470
F2	C24	1.337544
F3	C24	1.339105
O4	C9	1.396341
O4	C11	1.421352
O5	C12	1.421419
O5	C9	1.398155
O6	C14	1.325062
O6	C16	1.422721
N7	C23	1.325873
N7	C14	1.316506
N8	C23	1.316490
N8	C15	1.333717
C9	C13	1.495989
C9	H25	1.105796
C10	H26	1.091848
C10	H27	1.092886
C10	C11	1.517848
C10	C12	1.517868
C11	H29	1.090099
C11	H28	1.098964
C12	H31	1.098838
C12	H30	1.090067
C13	C15	1.376121
C13	C14	1.403467
C15	H34	1.085199
C16	H33	1.090923
C16	C17	1.503862
C16	H32	1.091418
C17	C18	1.389486
C17	C19	1.391670
C18	H35	1.083330
C18	C21	1.385711
C19	C22	1.384505
C19	H36	1.082479
C20	C22	1.390253
C20	C24	1.495308
C20	C21	1.388948
C21	H37	1.081841
C22	H38	1.082413
C23	H39	1.083822

Solvation input


CPCM Dielectric	-0.02920363Eh
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	-1253.60565589	Eh
Nuclear Repulsion	2107.04786574	Eh
Electronic Energy	-3360.65352163	Eh
One Electron Energy	-5906.11340176	Eh
Two Electron Energy	2545.45988013	Eh
Potential Energy	-2502.32318964	Eh
Kinetic Energy	1248.71753375	Eh
Virial Ratio	2.00391451
Dispersion correction	-0.017872446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.57831	-37.60590	1.97241
y	5.27377	-4.06176	1.21202
z	-8.55498	7.48060	-1.07438
μ [Debye]			6.48715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60565589	Eh
Final Single Point Energy	-1253.62352833
CPCM Dielectric	-0.02920363	Eh
Nuclear Repulsion	2107.04786574	Eh
Dispersion correction	-0.017872446	Eh

Report data

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