Benzpyrimoxan_CONF18_octanol

Title:	Benzpyrimoxan_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352229
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_CONF18_octanol
F	-5.793003	1.061040	-0.513810
F	-4.783206	1.541515	1.322628
F	-5.541096	-0.444904	0.997825
O	3.850184	1.379362	1.121759
O	4.422172	0.124933	-0.735328
O	1.214270	-0.468784	-1.407543
N	0.777098	-2.041421	0.193595
N	2.081087	-2.154055	2.155093
C	3.375757	0.666397	0.021168
C	5.824918	1.989677	-0.129542
C	4.669784	2.472279	0.729235
C	5.273274	1.136988	-1.257710
C	2.543319	-0.479127	0.517556
C	1.490183	-1.019314	-0.231255
C	2.792069	-1.113724	1.716009
C	0.061148	-0.916339	-2.115889
C	-1.222100	-0.526016	-1.436606
C	-2.301661	-1.401353	-1.434158
C	-1.362161	0.717323	-0.829737
C	-3.627192	0.192000	-0.221365
C	-3.501202	-1.046674	-0.839453
C	-2.554337	1.075059	-0.221377
C	1.106777	-2.559549	1.367532
C	-4.930215	0.585431	0.399032
H	2.777231	1.342778	-0.613454
H	6.371404	2.843686	-0.534818
H	6.524835	1.406591	0.474423
H	4.068441	3.207955	0.177428
H	5.017789	2.949911	1.645123
H	6.066256	0.629996	-1.807998
H	4.719672	1.762343	-1.971779
H	0.100845	-1.994473	-2.281070
H	0.137375	-0.428456	-3.088384
H	3.594549	-0.775717	2.360832
H	-2.205276	-2.377393	-1.893778
H	-0.538252	1.419934	-0.818593
H	-4.323597	-1.750398	-0.851970
H	-2.630554	2.046313	0.248690
H	0.513814	-3.401863	1.705186

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	1.343089
F2	C24	1.337437
F3	C24	1.339149
O4	C11	1.421368
O4	C9	1.394525
O5	C12	1.421799
O5	C9	1.400162
O6	C14	1.327729
O6	C16	1.425395
N7	C23	1.324867
N7	C14	1.316697
N8	C23	1.316798
N8	C15	1.334383
C9	C13	1.500526
C9	H25	1.103843
C10	C12	1.517944
C10	H26	1.091891
C10	H27	1.092999
C10	C11	1.518136
C11	H28	1.098783
C11	H29	1.089996
C12	H31	1.098835
C12	H30	1.090265
C13	C15	1.378724
C13	C14	1.400577
C15	H34	1.083522
C16	H32	1.091436
C16	C17	1.503497
C16	H33	1.090682
C17	C18	1.389846
C17	C19	1.390611
C18	C21	1.385052
C18	H35	1.083141
C19	C22	1.385410
C19	H36	1.082872
C20	C22	1.389536
C20	C24	1.495844
C20	C21	1.390043
C21	H37	1.082459
C22	H38	1.081715
C23	H39	1.084024

Solvation input


CPCM Dielectric	-0.02749174Eh
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	-1253.60589781	Eh
Nuclear Repulsion	2069.85932116	Eh
Electronic Energy	-3323.46521898	Eh
One Electron Energy	-5831.18651262	Eh
Two Electron Energy	2507.72129364	Eh
Potential Energy	-2502.31023664	Eh
Kinetic Energy	1248.70433883	Eh
Virial Ratio	2.00392532
Dispersion correction	-0.017287420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.15711	-41.67128	1.48584
y	4.34873	-3.12632	1.22241
z	-8.34240	6.44193	-1.90047
μ [Debye]			6.87404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60589781	Eh
Final Single Point Energy	-1253.62318523
CPCM Dielectric	-0.02749174	Eh
Nuclear Repulsion	2069.85932116	Eh
Dispersion correction	-0.017287420	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License