Benzpyrimoxan_CONF48_octanol

Title:	Benzpyrimoxan_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352212
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_CONF48_octanol
F	-5.344011	1.712428	-1.848359
F	-4.350234	2.967282	-0.412480
F	-5.759607	1.488284	0.248733
O	3.854317	0.846212	1.355922
O	3.556759	0.857881	-0.937133
O	0.777434	-1.261030	-0.079497
N	1.992376	-3.190676	0.063843
N	4.326934	-3.119110	0.393362
C	3.057275	0.413624	0.292900
C	4.397777	2.852716	0.128409
C	3.897594	2.264728	1.435035
C	3.579483	2.277541	-1.013103
C	3.081379	-1.085735	0.275700
C	1.939199	-1.873713	0.084534
C	4.259513	-1.787384	0.417115
C	-0.413398	-2.047622	-0.172885
C	-1.560053	-1.088268	-0.283671
C	-2.456464	-1.181526	-1.338630
C	-1.746317	-0.092240	0.673597
C	-3.668032	0.721405	-0.519139
C	-3.510689	-0.286458	-1.458545
C	-2.788660	0.808756	0.557741
C	3.183549	-3.749200	0.220101
C	-4.778988	1.717463	-0.637361
H	2.032817	0.797838	0.431697
H	4.303527	3.940439	0.146835
H	5.455570	2.615050	-0.010075
H	2.897263	2.654985	1.668398
H	4.552964	2.514655	2.269555
H	4.002761	2.534916	-1.984237
H	2.553922	2.670798	-0.982063
H	-0.514456	-2.675693	0.716055
H	-0.370735	-2.704490	-1.043679
H	5.196520	-1.261763	0.562520
H	-2.330510	-1.952733	-2.088273
H	-1.069860	-0.009766	1.515441
H	-4.185634	-0.382690	-2.297894
H	-2.903977	1.579219	1.309590
H	3.213484	-4.832465	0.198038

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	1.336335
F2	C24	1.340317
F3	C24	1.341380
O4	C9	1.397292
O4	C11	1.421379
O5	C12	1.421873
O5	C9	1.399939
O6	C14	1.323626
O6	C16	1.430220
N7	C23	1.324862
N7	C14	1.318199
N8	C15	1.333643
N8	C23	1.316952
C9	C13	1.499651
C9	H25	1.102905
C10	H26	1.091954
C10	C11	1.517625
C10	H27	1.092973
C10	C12	1.517722
C11	H28	1.098827
C11	H29	1.090136
C12	H30	1.090187
C12	H31	1.098813
C13	C15	1.378517
C13	C14	1.400724
C15	H34	1.084160
C16	C17	1.499150
C16	H32	1.093115
C16	H33	1.091594
C17	C18	1.387512
C17	C19	1.393961
C18	C21	1.388134
C18	H35	1.082862
C19	H36	1.083096
C19	C22	1.382641
C20	C21	1.386733
C20	C24	1.496774
C20	C22	1.393053
C21	H37	1.081350
C22	H38	1.082676
C23	H39	1.083903

Solvation input


CPCM Dielectric	-0.02701980Eh
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	-1253.60627045	Eh
Nuclear Repulsion	2035.51799325	Eh
Electronic Energy	-3289.12426370	Eh
One Electron Energy	-5762.01091814	Eh
Two Electron Energy	2472.88665444	Eh
Potential Energy	-2502.31217673	Eh
Kinetic Energy	1248.70590628	Eh
Virial Ratio	2.00392435
Dispersion correction	-0.016196458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.00616	-35.15485	-0.14869
y	-1.11978	2.01746	0.89768
z	3.66060	-3.53282	0.12778
μ [Debye]			2.33551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60627045	Eh
Final Single Point Energy	-1253.62246691
CPCM Dielectric	-0.0270198	Eh
Nuclear Repulsion	2035.51799325	Eh
Dispersion correction	-0.016196458	Eh

Report data

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