isopyrazam_syn_CONF14_octanol

Title:	isopyrazam_syn_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422328
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_CONF14_octanol
F	1.928729	1.606624	-2.107194
F	2.595732	-0.374018	-2.720115
O	0.913259	-0.736939	1.764713
N	0.586875	-0.799058	-0.475919
N	4.756062	0.479007	0.935280
N	4.639332	0.796589	-0.345215
C	-3.242756	1.000838	0.896019
C	-1.852364	0.416584	1.239173
C	-3.951184	-0.369519	0.995308
C	-2.154532	-0.233254	2.612444
C	-3.597093	-0.769706	2.445361
C	-1.769641	-0.709711	0.241834
C	-3.075128	-1.197484	0.095353
C	-3.382335	1.756890	-0.422184
C	-0.738887	-1.274049	-0.491111
C	-3.374492	-2.237060	-0.759203
C	-2.430361	2.947961	-0.472038
C	-4.821909	2.223638	-0.617998
C	-1.042032	-2.320467	-1.372080
C	-2.335497	-2.792623	-1.505505
C	1.327662	-0.557501	0.631426
C	2.701887	-0.065274	0.414519
C	3.408754	0.475462	-0.686660
C	3.628890	-0.032645	1.436750
C	2.999880	0.770061	-2.081660
C	5.995178	0.709943	1.643552
H	-3.577461	1.665135	1.703459
H	-1.018223	1.113547	1.253589
H	-5.016136	-0.403904	0.768416
H	-2.103472	0.522026	3.398751
H	-1.435357	-1.010281	2.861151
H	-3.673129	-1.845977	2.604090
H	-4.284685	-0.291109	3.144992
H	-3.127622	1.087550	-1.251127
H	-4.388832	-2.600116	-0.870633
H	-1.383980	2.639825	-0.448609
H	-2.573742	3.527274	-1.386296
H	-2.594877	3.622955	0.372111
H	-5.526312	1.390582	-0.639906
H	-5.131252	2.895162	0.187392
H	-4.936097	2.767089	-1.557914
H	-0.248409	-2.762519	-1.963390
H	-2.536410	-3.597078	-2.201382
H	1.073026	-0.873921	-1.355155
H	3.548372	-0.341269	2.466578
H	3.814235	1.210600	-2.656784
H	5.845553	1.431308	2.444269
H	6.369389	-0.220751	2.064203
H	6.724508	1.102439	0.942338

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	1.359358
F2	C25	1.371086
O3	C21	1.219946
N4	H44	1.007474
N4	C15	1.408365
N4	C21	1.354004
N5	C24	1.335581
N5	N6	1.324444
N5	C26	1.445818
N6	C23	1.316826
C7	C14	1.526026
C7	H27	1.097851
C7	C9	1.545835
C7	C8	1.546705
C8	C12	1.506675
C8	C10	1.549022
C8	H28	1.087086
C9	C11	1.545375
C9	C13	1.504300
C9	H29	1.089397
C10	H30	1.091482
C10	C11	1.548121
C10	H31	1.087584
C11	H33	1.091477
C11	H32	1.090567
C12	C15	1.384969
C12	C13	1.401312
C13	C16	1.378624
C14	C17	1.525579
C14	C18	1.525965
C14	H34	1.095464
C15	C19	1.401069
C16	H35	1.083103
C16	C20	1.394678
C17	H38	1.093284
C17	H37	1.091801
C17	H36	1.091059
C18	H41	1.091705
C18	H39	1.091167
C18	H40	1.093293
C19	H42	1.083926
C19	C20	1.383396
C20	H43	1.082478
C21	C22	1.475747
C22	C24	1.380346
C22	C23	1.415857
C23	C25	1.483237
C24	H45	1.078090
C25	H46	1.089962
C26	H47	1.088073
C26	H49	1.085208
C26	H48	1.087737

Solvation input


CPCM Dielectric	-0.02604034Eh
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	-1215.30215084	Eh
Nuclear Repulsion	2433.45754275	Eh
Electronic Energy	-3648.75969359	Eh
One Electron Energy	-6496.45808327	Eh
Two Electron Energy	2847.69838968	Eh
Potential Energy	-2425.48203218	Eh
Kinetic Energy	1210.17988134	Eh
Virial Ratio	2.00423265
Dispersion correction	-0.025655247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.75912	30.46524	1.70612
y	9.07007	-8.70572	0.36435
z	13.82100	-13.45245	0.36855
μ [Debye]			4.53227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30215084	Eh
Final Single Point Energy	-1215.32780609
CPCM Dielectric	-0.02604034	Eh
Nuclear Repulsion	2433.45754275	Eh
Dispersion correction	-0.025655247	Eh

Report data

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