Benzpyrimoxan_CONF54_octanol

Title:	Benzpyrimoxan_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352209
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_CONF54_octanol
F	-5.495572	1.579631	0.758051
F	-5.403358	1.665456	-1.389630
F	-4.136961	2.934541	-0.206372
O	4.071457	0.927889	1.077152
O	2.819157	0.808305	-0.861362
O	0.805046	-1.340450	-0.019975
N	2.058921	-3.244787	0.135984
N	4.367904	-3.115424	0.598785
C	2.947416	0.379903	0.465321
C	3.823035	2.916598	-0.267266
C	3.998810	2.347129	1.127726
C	2.654507	2.218228	-0.937579
C	3.078712	-1.113665	0.445480
C	1.970601	-1.932231	0.180797
C	4.263747	-1.784001	0.645480
C	-0.364175	-2.152571	-0.195561
C	-1.519829	-1.202082	-0.226468
C	-2.055777	-0.773578	-1.433521
C	-2.037485	-0.696725	0.961997
C	-3.593335	0.653223	-0.268596
C	-3.089406	0.149954	-1.460231
C	-3.068074	0.225693	0.946467
C	3.257035	-3.773393	0.346259
C	-4.659756	1.700997	-0.279723
H	2.047915	0.679414	1.032577
H	3.640135	3.991798	-0.212342
H	4.735143	2.767339	-0.851231
H	3.162321	2.652817	1.771533
H	4.919941	2.694257	1.596139
H	2.581884	2.472989	-1.995242
H	1.709683	2.510975	-0.458675
H	-0.457322	-2.859384	0.631001
H	-0.291234	-2.721048	-1.124559
H	5.176035	-1.240812	0.859485
H	-1.663757	-1.161183	-2.365604
H	-1.633503	-1.027372	1.911094
H	-3.486859	0.466586	-2.415179
H	-3.451404	0.602640	1.885545
H	3.318468	-4.854806	0.304458

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	1.338018
F2	C24	1.336451
F3	C24	1.341762
O4	C11	1.421998
O4	C9	1.392154
O5	C12	1.421549
O5	C9	1.400024
O6	C14	1.322510
O6	C16	1.434381
N7	C14	1.316287
N7	C23	1.326317
N8	C15	1.336307
N8	C23	1.315569
C9	H25	1.104802
C9	C13	1.499459
C10	H26	1.092028
C10	H27	1.093268
C10	C12	1.517398
C10	C11	1.516969
C11	H28	1.098930
C11	H29	1.090133
C12	H30	1.090334
C12	H31	1.098973
C13	C14	1.402860
C13	C15	1.376103
C15	H34	1.083107
C16	H32	1.091543
C16	C17	1.496636
C16	H33	1.091569
C17	C18	1.388464
C17	C19	1.391331
C18	C21	1.386367
C18	H35	1.082911
C19	H36	1.083196
C19	C22	1.383188
C20	C21	1.388243
C20	C22	1.391064
C20	C24	1.495061
C21	H37	1.081735
C22	H38	1.082081
C23	H39	1.083963

Solvation input


CPCM Dielectric	-0.02741280Eh
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	-1253.60704641	Eh
Nuclear Repulsion	2054.70882049	Eh
Electronic Energy	-3308.31586690	Eh
One Electron Energy	-5800.58754084	Eh
Two Electron Energy	2492.27167393	Eh
Potential Energy	-2502.34113288	Eh
Kinetic Energy	1248.73408647	Eh
Virial Ratio	2.00390232
Dispersion correction	-0.016299108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.62236	-32.93402	-0.31166
y	-1.27451	2.16329	0.88879
z	1.36096	-1.18023	0.18073
μ [Debye]			2.43765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60704641	Eh
Final Single Point Energy	-1253.62334552
CPCM Dielectric	-0.0274128	Eh
Nuclear Repulsion	2054.70882049	Eh
Dispersion correction	-0.016299108	Eh

Report data

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