isopyrazam_syn_CONF29_octanol

Title:	isopyrazam_syn_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422323
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
isopyrazam_syn_CONF29_octanol
F	2.755450	2.761937	-1.389953
F	1.259557	2.162225	0.080940
O	1.912635	-2.712585	-0.453779
N	0.534878	-0.968300	0.054474
N	4.919351	0.042914	0.473474
N	4.308043	1.116868	-0.004706
C	-3.253656	1.106291	0.430683
C	-1.924291	0.578873	1.019932
C	-4.031249	-0.180445	0.790556
C	-2.348824	0.281795	2.478043
C	-3.799016	-0.237949	2.319890
C	-1.827528	-0.759176	0.326404
C	-3.134131	-1.227693	0.188606
C	-3.229265	1.524319	-1.037351
C	-0.745609	-1.517743	-0.100268
C	-3.399053	-2.458345	-0.376306
C	-2.380112	2.777308	-1.229686
C	-4.639817	1.760346	-1.566816
C	-1.008375	-2.760960	-0.693696
C	-2.314599	-3.210301	-0.822551
C	1.747028	-1.542571	-0.153377
C	2.895656	-0.634437	0.019879
C	3.080603	0.731454	-0.283894
C	4.127053	-1.033175	0.496908
C	2.112023	1.685918	-0.887906
C	6.299094	0.114639	0.902257
H	-3.622242	1.952347	1.024439
H	-1.065820	1.244494	0.943525
H	-5.079045	-0.233151	0.498963
H	-2.317787	1.198199	3.069823
H	-1.686509	-0.437301	2.960722
H	-3.937611	-1.243671	2.717522
H	-4.509884	0.413215	2.831625
H	-2.779839	0.720314	-1.630078
H	-4.411288	-2.827923	-0.483452
H	-1.349608	2.637882	-0.898987
H	-2.341653	3.065006	-2.282268
H	-2.789767	3.625064	-0.674255
H	-4.614383	2.112639	-2.600009
H	-5.241974	0.850609	-1.554079
H	-5.167436	2.514706	-0.977319
H	-0.206949	-3.380754	-1.060887
H	-2.484832	-4.172328	-1.289177
H	0.547884	-0.061114	0.492708
H	4.469088	-1.990856	0.854394
H	1.501545	1.240830	-1.674818
H	6.662212	1.120392	0.716888
H	6.377776	-0.103564	1.965197
H	6.906277	-0.593619	0.342849

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	C25	1.350506
F2	C25	1.375583
O3	C21	1.219262
N4	H44	1.007574
N4	C21	1.357312
N4	C15	1.401956
N5	N6	1.325040
N5	C26	1.446613
N5	C24	1.336508
N6	C23	1.316472
C7	C14	1.526586
C7	H27	1.097366
C7	C9	1.545914
C7	C8	1.546802
C8	C12	1.510205
C8	C10	1.547440
C8	H28	1.088973
C9	C11	1.547935
C9	C13	1.504624
C9	H29	1.088890
C10	C11	1.548613
C10	H30	1.091313
C10	H31	1.090293
C11	H33	1.091431
C11	H32	1.090319
C12	C15	1.388532
C12	C13	1.394886
C13	C16	1.379788
C14	H34	1.095323
C14	C17	1.525790
C14	C18	1.525024
C15	C19	1.402423
C16	H35	1.082907
C16	C20	1.393059
C17	H37	1.091869
C17	H38	1.093166
C17	H36	1.091210
C18	H39	1.091900
C18	H40	1.091044
C18	H41	1.093137
C19	H42	1.077617
C19	C20	1.387347
C20	H43	1.082689
C21	C22	1.474473
C22	C24	1.379452
C22	C23	1.411432
C23	C25	1.487945
C24	H45	1.077932
C25	H46	1.090879
C26	H47	1.085244
C26	H48	1.087954
C26	H49	1.087767

Solvation input


CPCM Dielectric	-0.02888092Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1215.30005415	Eh
Nuclear Repulsion	2423.87700206	Eh
Electronic Energy	-3639.17705621	Eh
One Electron Energy	-6475.87191657	Eh
Two Electron Energy	2836.69486036	Eh
Potential Energy	-2425.47033954	Eh
Kinetic Energy	1210.17028538	Eh
Virial Ratio	2.00423888
Dispersion correction	-0.025748148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.25432	29.78005	0.52573
y	2.55119	-2.29934	0.25185
z	4.27698	-3.16270	1.11429
μ [Debye]			3.19645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30005415	Eh
Final Single Point Energy	-1215.3258023
CPCM Dielectric	-0.02888092	Eh
Nuclear Repulsion	2423.87700206	Eh
Dispersion correction	-0.025748148	Eh

Report data

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