isopyrazam_syn_CONF73_octanol

Title:	isopyrazam_syn_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422315
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_CONF73_octanol
F	2.433627	0.012109	-2.704490
F	3.365406	1.970717	-2.457282
O	0.867697	-0.821789	1.864819
N	0.545921	-0.878738	-0.382424
N	4.740966	0.342993	0.855161
N	4.483368	0.865784	-0.335936
C	-3.297356	0.968133	0.831996
C	-1.913036	0.401037	1.230111
C	-4.008938	-0.395764	0.990569
C	-2.238573	-0.176359	2.629164
C	-3.678619	-0.720015	2.464998
C	-1.817359	-0.773554	0.291593
C	-3.120018	-1.268321	0.147348
C	-3.403289	1.653151	-0.527530
C	-0.775916	-1.366973	-0.400257
C	-3.404504	-2.343887	-0.666821
C	-2.505462	2.885248	-0.584017
C	-4.848421	2.039756	-0.826593
C	-1.061848	-2.452954	-1.236942
C	-2.353202	-2.931175	-1.370410
C	1.280578	-0.634962	0.734201
C	2.639830	-0.122984	0.493124
C	3.218610	0.594842	-0.577083
C	3.673948	-0.249170	1.398193
C	2.578507	1.066167	-1.836209
C	6.062151	0.449355	1.432491
H	-3.648885	1.673307	1.596342
H	-1.075663	1.095157	1.222113
H	-5.070370	-0.441639	0.750861
H	-2.199568	0.618556	3.375903
H	-1.524488	-0.939767	2.929547
H	-3.758891	-1.786311	2.678329
H	-4.377452	-0.205487	3.126807
H	-3.072319	0.959302	-1.307840
H	-4.416749	-2.711120	-0.782062
H	-2.766323	3.601946	0.199119
H	-1.451107	2.632597	-0.460767
H	-2.602933	3.398630	-1.542549
H	-4.925577	2.559921	-1.783360
H	-5.504952	1.170081	-0.880523
H	-5.247357	2.707438	-0.058467
H	-0.258267	-2.919157	-1.795028
H	-2.542948	-3.765023	-2.033849
H	1.055038	-1.002938	-1.243964
H	3.710259	-0.723391	2.365502
H	1.591399	1.504780	-1.681056
H	6.021077	0.984712	2.378689
H	6.484838	-0.539588	1.596645
H	6.695117	0.996381	0.741117

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	1.373295
F2	C25	1.350242
O3	C21	1.218061
N4	C21	1.358675
N4	H44	1.008403
N4	C15	1.409235
N5	N6	1.326039
N5	C26	1.445736
N5	C24	1.335690
N6	C23	1.315741
C7	C14	1.526035
C7	H27	1.097756
C7	C9	1.546515
C7	C8	1.548042
C8	C12	1.506530
C8	C10	1.548131
C8	H28	1.087686
C9	C11	1.545377
C9	C13	1.504180
C9	H29	1.089129
C10	H30	1.091343
C10	C11	1.547981
C10	H31	1.087630
C11	H33	1.091374
C11	H32	1.090386
C12	C15	1.383982
C12	C13	1.400900
C13	C16	1.378639
C14	C17	1.525565
C14	C18	1.525552
C14	H34	1.095377
C15	C19	1.400412
C16	H35	1.082950
C16	C20	1.394697
C17	H36	1.093164
C17	H38	1.091717
C17	H37	1.091186
C18	H39	1.091754
C18	H40	1.090998
C18	H41	1.093145
C19	H42	1.083765
C19	C20	1.383512
C20	H43	1.082339
C21	C22	1.472347
C22	C24	1.380026
C22	C23	1.412658
C23	C25	1.489053
C24	H45	1.077910
C25	H46	1.091254
C26	H47	1.087927
C26	H49	1.085302
C26	H48	1.087943

Solvation input


CPCM Dielectric	-0.02879508Eh
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	-1215.30003792	Eh
Nuclear Repulsion	2418.67133358	Eh
Electronic Energy	-3633.97137150	Eh
One Electron Energy	-6466.06380337	Eh
Two Electron Energy	2832.09243187	Eh
Potential Energy	-2425.48356601	Eh
Kinetic Energy	1210.18352809	Eh
Virial Ratio	2.00422788
Dispersion correction	-0.025626433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.62120	33.22715	0.60595
y	6.60972	-6.60401	0.00571
z	13.69760	-13.01574	0.68186
μ [Debye]			2.31867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30003792	Eh
Final Single Point Energy	-1215.32566436
CPCM Dielectric	-0.02879508	Eh
Nuclear Repulsion	2418.67133358	Eh
Dispersion correction	-0.025626433	Eh

Report data

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