Benzpyrimoxan_CONF29_octanol

Title:	Benzpyrimoxan_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352222
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_CONF29_octanol
F	-4.390921	2.708429	0.764725
F	-5.651978	0.967623	0.691847
F	-5.169407	2.020028	-1.118257
O	3.170769	0.704439	-1.058659
O	2.442066	0.825474	1.141077
O	1.071828	-1.258492	-0.387815
N	2.132278	-3.244063	-0.005030
N	4.377143	-3.294531	0.721950
C	3.388232	0.294431	0.258867
C	2.235994	2.780533	-0.264420
C	3.235673	2.117596	-1.193480
C	2.450314	2.247491	1.140342
C	3.308092	-1.199422	0.303300
C	2.154579	-1.927746	-0.034911
C	4.390526	-1.960531	0.677923
C	-0.152155	-1.951369	-0.592349
C	-1.278594	-0.968292	-0.460027
C	-2.491718	-1.244267	-1.085653
C	-1.171811	0.175551	0.321361
C	-3.465020	0.733723	-0.132337
C	-3.579995	-0.406874	-0.921701
C	-2.256960	1.024040	0.482969
C	3.243163	-3.863215	0.372841
C	-4.661462	1.610169	0.053200
H	4.397397	0.613765	0.578558
H	2.372015	3.863751	-0.277779
H	1.215943	2.571479	-0.597460
H	4.252374	2.469025	-0.968878
H	3.031201	2.343974	-2.239968
H	1.660684	2.566887	1.820619
H	3.404893	2.614139	1.542931
H	-0.271495	-2.747008	0.147529
H	-0.158405	-2.421518	-1.579148
H	5.318035	-1.473468	0.961466
H	-2.590457	-2.126255	-1.707126
H	-0.244685	0.419919	0.820392
H	-4.511989	-0.649704	-1.417004
H	-2.139358	1.904629	1.099493
H	3.205508	-4.946260	0.391449

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	1.336277
F2	C24	1.342333
F3	C24	1.341009
O4	C11	1.421057
O4	C9	1.396879
O5	C12	1.422041
O5	C9	1.398403
O6	C16	1.421284
O6	C14	1.320906
N7	C23	1.326726
N7	C14	1.316845
N8	C23	1.315747
N8	C15	1.334793
C9	H25	1.105708
C9	C13	1.496661
C10	H26	1.091806
C10	C12	1.517703
C10	C11	1.517233
C10	H27	1.093217
C11	H28	1.098922
C11	H29	1.090043
C12	H30	1.090095
C12	H31	1.098968
C13	C14	1.405502
C13	C15	1.375243
C15	H34	1.085311
C16	C17	1.500938
C16	H32	1.093025
C16	H33	1.093093
C17	C19	1.389369
C17	C18	1.392566
C18	C21	1.382915
C18	H35	1.083458
C19	C22	1.386939
C19	H36	1.080884
C20	C22	1.386468
C20	C24	1.494676
C20	C21	1.391861
C21	H37	1.083007
C22	H38	1.081374
C23	H39	1.083859

Solvation input


CPCM Dielectric	-0.02822837Eh
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	-1253.60546554	Eh
Nuclear Repulsion	2090.48287762	Eh
Electronic Energy	-3344.08834316	Eh
One Electron Energy	-5872.46901476	Eh
Two Electron Energy	2528.38067160	Eh
Potential Energy	-2502.31807642	Eh
Kinetic Energy	1248.71261088	Eh
Virial Ratio	2.00391832
Dispersion correction	-0.017766909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.25147	-31.34138	0.91010
y	-0.46643	1.39056	0.92413
z	-1.55902	1.35680	-0.20222
μ [Debye]			3.33662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60546554	Eh
Final Single Point Energy	-1253.62323245
CPCM Dielectric	-0.02822837	Eh
Nuclear Repulsion	2090.48287762	Eh
Dispersion correction	-0.017766909	Eh

Report data

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