Benzpyrimoxan_CONF23_octanol

Title:	Benzpyrimoxan_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352226
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_CONF23_octanol
F	-5.454131	1.845606	-0.981077
F	-4.483125	2.646593	0.763792
F	-5.553256	0.786146	0.884580
O	3.439146	0.693027	-0.921899
O	2.429463	0.858993	1.157919
O	1.128466	-1.088280	-0.615619
N	1.958550	-3.163784	-0.127996
N	4.053621	-3.408413	0.929172
C	3.439041	0.253880	0.403755
C	2.589686	2.835860	-0.218633
C	3.645624	2.095940	-1.017156
C	2.564652	2.274136	1.190132
C	3.228354	-1.227372	0.406118
C	2.086211	-1.853623	-0.121275
C	4.178757	-2.079715	0.917588
C	-0.068597	-1.663956	-1.117264
C	-1.226372	-0.755722	-0.824041
C	-2.424948	-0.986522	-1.495815
C	-1.174153	0.255513	0.126482
C	-3.497192	0.760275	-0.246666
C	-3.553932	-0.242100	-1.210640
C	-2.304034	1.008621	0.414745
C	2.943511	-3.877345	0.400686
C	-4.739604	1.513893	0.102612
H	4.418278	0.481522	0.864544
H	2.817523	3.903701	-0.193108
H	1.610090	2.717616	-0.689718
H	4.649399	2.351879	-0.649582
H	3.607412	2.348482	-2.076932
H	1.722554	2.657754	1.765884
H	3.485748	2.548516	1.722976
H	-0.251545	-2.639927	-0.663917
H	0.037214	-1.821436	-2.194134
H	5.090646	-1.673210	1.343142
H	-2.480387	-1.764564	-2.248057
H	-0.258718	0.471247	0.659700
H	-4.471526	-0.452476	-1.745103
H	-2.230795	1.784598	1.164801
H	2.815772	-4.953567	0.387626

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	1.339763
F2	C24	1.336394
F3	C24	1.342803
O4	C11	1.421222
O4	C9	1.396499
O5	C12	1.421951
O5	C9	1.397917
O6	C16	1.419863
O6	C14	1.321893
N7	C14	1.316383
N7	C23	1.326206
N8	C15	1.334628
N8	C23	1.315880
C9	H25	1.105917
C9	C13	1.496162
C10	H26	1.092175
C10	C12	1.516832
C10	C11	1.516617
C10	H27	1.093394
C11	H28	1.099172
C11	H29	1.090121
C12	H30	1.089854
C12	H31	1.098920
C13	C15	1.375266
C13	C14	1.405284
C15	H34	1.085304
C16	C17	1.500437
C16	H32	1.091564
C16	H33	1.093455
C17	C19	1.388819
C17	C18	1.393246
C18	C21	1.382061
C18	H35	1.083647
C19	C22	1.388128
C19	H36	1.081149
C20	C22	1.386638
C20	C24	1.494498
C20	C21	1.391841
C21	H37	1.082538
C22	H38	1.081706
C23	H39	1.083855

Solvation input


CPCM Dielectric	-0.02801255Eh
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	-1253.60466022	Eh
Nuclear Repulsion	2084.55599973	Eh
Electronic Energy	-3338.16065995	Eh
One Electron Energy	-5860.67528413	Eh
Two Electron Energy	2522.51462418	Eh
Potential Energy	-2502.32376306	Eh
Kinetic Energy	1248.71910284	Eh
Virial Ratio	2.00391246
Dispersion correction	-0.017505782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.08292	-32.92624	1.15667
y	0.62604	0.38063	1.00667
z	-2.60528	2.16952	-0.43576
μ [Debye]			4.05188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60466022	Eh
Final Single Point Energy	-1253.622166
CPCM Dielectric	-0.02801255	Eh
Nuclear Repulsion	2084.55599973	Eh
Dispersion correction	-0.017505782	Eh

Report data

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