isopyrazam_syn_CONF13_octanol

Title:	isopyrazam_syn_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422329
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_CONF13_octanol
F	2.013558	2.146649	1.907188
F	3.750071	2.702072	0.697146
O	2.332214	-1.014552	2.372904
N	0.550154	-2.028065	1.461611
N	2.042672	0.262683	-1.888084
N	2.662250	1.191362	-1.168375
C	-2.316800	1.032575	-0.091529
C	-1.571700	0.269264	1.032609
C	-3.421454	-0.036598	-0.223244
C	-2.696242	0.153461	2.089886
C	-3.965253	-0.064430	1.227842
C	-1.456299	-1.100298	0.415227
C	-2.594099	-1.282769	-0.377806
C	-1.507754	1.366682	-1.342464
C	-0.553166	-2.133984	0.580612
C	-2.830247	-2.474861	-1.031347
C	-0.550933	2.519589	-1.057063
C	-2.410961	1.713017	-2.520951
C	-0.776251	-3.337124	-0.094634
C	-1.897450	-3.503005	-0.892275
C	1.579556	-1.154445	1.416124
C	1.812148	-0.398852	0.177985
C	2.542779	0.804031	0.080881
C	1.511319	-0.705679	-1.134620
C	3.066648	1.641061	1.195922
C	1.970354	0.376759	-3.327160
H	-2.742787	1.965087	0.299903
H	-0.649788	0.713262	1.405726
H	-4.189348	0.122262	-0.978628
H	-2.763020	1.076821	2.667742
H	-2.514520	-0.656739	2.796767
H	-4.479347	-0.999094	1.454538
H	-4.684935	0.743163	1.372700
H	-0.912719	0.490828	-1.622401
H	-3.717596	-2.617655	-1.636179
H	0.083841	2.327409	-0.192159
H	0.106842	2.713299	-1.906571
H	-1.102391	3.442371	-0.857602
H	-1.822181	2.047850	-3.377938
H	-3.001735	0.858212	-2.853674
H	-3.106076	2.518055	-2.268038
H	-0.061440	-4.143829	0.011536
H	-2.049566	-4.443052	-1.407047
H	0.512802	-2.593332	2.299860
H	0.991091	-1.539700	-1.576862
H	3.714235	1.104136	1.886182
H	2.484921	1.284577	-3.625093
H	2.449190	-0.477168	-3.802192
H	0.933858	0.431432	-3.655138

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	1.367668
F2	C25	1.357052
O3	C21	1.225354
N4	C21	1.350907
N4	C15	1.415872
N4	H44	1.011723
N5	C26	1.445401
N5	C24	1.337075
N5	N6	1.328271
N6	C23	1.313369
C7	C8	1.549679
C7	C14	1.526768
C7	H27	1.097389
C7	C9	1.542965
C8	C10	1.547850
C8	C12	1.506711
C8	H28	1.089161
C9	C11	1.549885
C9	C13	1.503778
C9	H29	1.088808
C10	H31	1.090471
C10	C11	1.549511
C10	H30	1.091316
C11	H32	1.090541
C11	H33	1.091390
C12	C13	1.398852
C12	C15	1.382573
C13	C16	1.379842
C14	C18	1.524652
C14	H34	1.095240
C14	C17	1.525174
C15	C19	1.397594
C16	H35	1.083328
C16	C20	1.395181
C17	H37	1.091721
C17	H36	1.089922
C17	H38	1.093351
C18	H39	1.092338
C18	H41	1.093269
C18	H40	1.091059
C19	H42	1.083051
C19	C20	1.385942
C20	H43	1.082505
C21	C22	1.469016
C22	C24	1.381149
C22	C23	1.410737
C23	C25	1.489421
C24	H45	1.077871
C25	H46	1.088171
C26	H49	1.088523
C26	H48	1.088178
C26	H47	1.085208

Solvation input


CPCM Dielectric	-0.03115797Eh
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	-1215.29723808	Eh
Nuclear Repulsion	2562.70830535	Eh
Electronic Energy	-3778.00554343	Eh
One Electron Energy	-6753.67322807	Eh
Two Electron Energy	2975.66768465	Eh
Potential Energy	-2425.48344779	Eh
Kinetic Energy	1210.18620971	Eh
Virial Ratio	2.00422334
Dispersion correction	-0.031567909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.19736	27.97249	-2.22487
y	-0.21412	-1.63306	-1.84718
z	-17.14612	14.79956	-2.34656
μ [Debye]			9.46575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29723808	Eh
Final Single Point Energy	-1215.32880599
CPCM Dielectric	-0.03115797	Eh
Nuclear Repulsion	2562.70830535	Eh
Dispersion correction	-0.031567909	Eh

Report data

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