isopyrazam_syn_CONF74_octanol

Title:	isopyrazam_syn_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422314
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_CONF74_octanol
F	2.375454	0.150708	-2.701277
F	3.279546	2.107476	-2.356712
O	0.890633	-0.925328	1.845683
N	0.547134	-0.901455	-0.397964
N	4.744929	0.311162	0.828865
N	4.458360	0.895495	-0.326541
C	-3.267381	0.966650	0.819560
C	-1.887846	0.388783	1.216437
C	-3.992203	-0.389396	0.990325
C	-2.212432	-0.178486	2.620295
C	-3.659230	-0.707096	2.465922
C	-1.808253	-0.790980	0.284379
C	-3.114904	-1.276764	0.150222
C	-3.368832	1.643650	-0.544451
C	-0.774040	-1.392936	-0.409463
C	-3.408131	-2.358960	-0.652478
C	-2.459573	2.867027	-0.609021
C	-4.810512	2.041640	-0.844736
C	-1.067844	-2.484845	-1.234933
C	-2.362814	-2.958581	-1.355403
C	1.291448	-0.692495	0.718682
C	2.643039	-0.158603	0.482474
C	3.192363	0.622657	-0.557888
C	3.695273	-0.322135	1.359598
C	2.519800	1.154342	-1.774946
C	6.077479	0.399640	1.383737
H	-3.610158	1.681270	1.579374
H	-1.043156	1.074325	1.201273
H	-5.055060	-0.425165	0.754882
H	-2.160404	0.619087	3.363541
H	-1.504998	-0.948324	2.920732
H	-3.750499	-1.771060	2.686936
H	-4.349291	-0.180532	3.127570
H	-3.044762	0.941854	-1.320511
H	-4.422859	-2.722553	-0.759337
H	-1.406925	2.605670	-0.487350
H	-2.554182	3.377800	-1.569297
H	-2.711402	3.589577	0.172043
H	-5.203322	2.716116	-0.079076
H	-4.884029	2.558608	-1.803650
H	-5.475015	1.177627	-0.894592
H	-0.268934	-2.957834	-1.794043
H	-2.560778	-3.798930	-2.008509
H	1.043281	-0.988462	-1.271513
H	3.754877	-0.848255	2.298934
H	1.529152	1.565173	-1.575505
H	6.521146	-0.590438	1.465481
H	6.685002	1.007887	0.721343
H	6.048556	0.863134	2.367472

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	1.373392
F2	C25	1.350604
O3	C21	1.218604
N4	C21	1.358148
N4	H44	1.008375
N4	C15	1.409676
N5	N6	1.326096
N5	C26	1.446168
N5	C24	1.335859
N6	C23	1.315565
C7	C14	1.526154
C7	H27	1.097950
C7	C9	1.547058
C7	C8	1.547436
C8	C12	1.505625
C8	C10	1.548537
C8	H28	1.087979
C9	C11	1.545701
C9	C13	1.504277
C9	H29	1.089210
C10	H30	1.091441
C10	C11	1.548058
C10	H31	1.087831
C11	H33	1.091436
C11	H32	1.090503
C12	C15	1.383244
C12	C13	1.400472
C13	C16	1.378933
C14	C17	1.525638
C14	C18	1.525453
C14	H34	1.095358
C15	C19	1.399995
C16	H35	1.083186
C16	C20	1.395112
C17	H38	1.093415
C17	H37	1.091774
C17	H36	1.091412
C18	H40	1.091868
C18	H41	1.091132
C18	H39	1.093368
C19	H42	1.083780
C19	C20	1.384155
C20	H43	1.082554
C21	C22	1.472288
C22	C24	1.379596
C22	C23	1.412260
C23	C25	1.488711
C24	H45	1.078289
C25	H46	1.090845
C26	H49	1.087841
C26	H48	1.085272
C26	H47	1.088015

Solvation input


CPCM Dielectric	-0.02918012Eh
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	-1215.30020873	Eh
Nuclear Repulsion	2421.40455639	Eh
Electronic Energy	-3636.70476512	Eh
One Electron Energy	-6471.53049250	Eh
Two Electron Energy	2834.82572738	Eh
Potential Energy	-2425.47970248	Eh
Kinetic Energy	1210.17949375	Eh
Virial Ratio	2.00423137
Dispersion correction	-0.025724466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.06479	32.68131	0.61652
y	6.05550	-6.10063	-0.04513
z	13.34609	-12.70497	0.64112
μ [Debye]			2.26372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30020873	Eh
Final Single Point Energy	-1215.32593319
CPCM Dielectric	-0.02918012	Eh
Nuclear Repulsion	2421.40455639	Eh
Dispersion correction	-0.025724466	Eh

Report data

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