Benzpyrimoxan_CONF17_octanol

Title:	Benzpyrimoxan_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352230
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_CONF17_octanol
F	-5.324058	1.633158	0.414910
F	-5.146740	-0.160274	1.586682
F	-6.097932	-0.228465	-0.335468
O	3.904255	1.627531	0.921277
O	4.466491	0.071274	-0.697478
O	1.177037	-0.412803	-1.317631
N	0.748732	-1.814669	0.438808
N	2.058975	-1.718581	2.397229
C	3.426709	0.770388	-0.069638
C	5.949291	1.937127	-0.319968
C	4.788260	2.605832	0.392542
C	5.396948	0.942820	-1.325487
C	2.542424	-0.256959	0.573416
C	1.466760	-0.850739	-0.098390
C	2.784271	-0.748467	1.838662
C	0.058077	-0.969170	-2.000041
C	-1.262753	-0.611605	-1.376168
C	-1.493852	0.644253	-0.825878
C	-2.294593	-1.542755	-1.384414
C	-3.755463	0.022352	-0.298279
C	-2.729259	0.959245	-0.281346
C	-3.535394	-1.231618	-0.856496
C	1.081920	-2.204691	1.660459
C	-5.077155	0.321732	0.335312
H	2.875571	1.360901	-0.821320
H	6.558352	2.686553	-0.829097
H	6.589384	1.425757	0.403375
H	4.245398	3.263009	-0.300757
H	5.122910	3.214527	1.232377
H	6.182310	0.313167	-1.744671
H	4.914500	1.472437	-2.158560
H	0.159924	-2.052713	-2.087482
H	0.123014	-0.548916	-3.004584
H	3.593767	-0.348705	2.437908
H	-0.709607	1.390952	-0.810647
H	-2.127464	-2.528123	-1.801814
H	-2.877045	1.941381	0.147675
H	-4.318008	-1.978931	-0.873576
H	0.488515	-3.003792	2.089032

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	1.336838
F2	C24	1.342795
F3	C24	1.339645
O4	C11	1.420598
O4	C9	1.394510
O5	C12	1.421175
O5	C9	1.401460
O6	C14	1.327507
O6	C16	1.423833
N7	C23	1.324976
N7	C14	1.316551
N8	C23	1.316727
N8	C15	1.333856
C9	C13	1.500307
C9	H25	1.103397
C10	C12	1.518156
C10	H26	1.091699
C10	H27	1.092906
C10	C11	1.517508
C11	H28	1.098747
C11	H29	1.089873
C12	H31	1.098754
C12	H30	1.090400
C13	C15	1.378738
C13	C14	1.400340
C15	H34	1.083600
C16	H33	1.090842
C16	C17	1.503882
C16	H32	1.091826
C17	C19	1.389893
C17	C18	1.390469
C18	C21	1.386350
C18	H35	1.082973
C19	H36	1.083100
C19	C22	1.383868
C20	C21	1.389658
C20	C24	1.495973
C20	C22	1.390136
C21	H37	1.081892
C22	H38	1.082244
C23	H39	1.083682

Solvation input


CPCM Dielectric	-0.02743179Eh
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	-1253.60538664	Eh
Nuclear Repulsion	2064.28175149	Eh
Electronic Energy	-3317.88713813	Eh
One Electron Energy	-5820.08303122	Eh
Two Electron Energy	2502.19589308	Eh
Potential Energy	-2502.31475451	Eh
Kinetic Energy	1248.70936787	Eh
Virial Ratio	2.00392086
Dispersion correction	-0.017212706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.53713	-42.89271	1.64441
y	5.08436	-4.03943	1.04492
z	-9.07148	6.96027	-2.11121
μ [Debye]			7.30216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60538664	Eh
Final Single Point Energy	-1253.62259935
CPCM Dielectric	-0.02743179	Eh
Nuclear Repulsion	2064.28175149	Eh
Dispersion correction	-0.017212706	Eh

Report data

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