isopyrazam_syn_CONF2_octanol

Title:	isopyrazam_syn_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422327
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_CONF2_octanol
F	1.692162	1.069670	2.132377
F	1.397458	2.216641	0.302491
O	1.946899	-2.577240	-0.500706
N	0.575360	-0.794508	-0.161033
N	5.059266	0.096569	-0.417830
N	4.494940	1.091970	0.248743
C	-3.295124	1.211396	-0.161651
C	-1.901053	0.912942	0.435621
C	-3.976003	0.058860	0.608438
C	-2.200120	1.031073	1.949602
C	-3.629550	0.445770	2.067520
C	-1.783011	-0.564822	0.146062
C	-3.071227	-1.089650	0.254266
C	-3.410956	1.198355	-1.683852
C	-0.692949	-1.389401	-0.103983
C	-3.313226	-2.439875	0.104199
C	-2.570443	2.311948	-2.300547
C	-4.866565	1.335341	-2.118714
C	-0.936259	-2.759758	-0.282414
C	-2.225048	-3.261763	-0.177290
C	1.787583	-1.383759	-0.297181
C	2.965969	-0.500159	-0.198375
C	3.228955	0.759223	0.390416
C	4.194456	-0.881287	-0.699395
C	2.361438	1.703592	1.133606
C	6.465421	0.135086	-0.753703
H	-3.660222	2.181252	0.200411
H	-1.089930	1.557236	0.101298
H	-5.038212	-0.105794	0.433921
H	-2.173289	2.077968	2.256987
H	-1.466399	0.498031	2.554815
H	-3.687571	-0.407940	2.743442
H	-4.334121	1.195118	2.432880
H	-3.035174	0.242425	-2.064396
H	-4.311281	-2.850815	0.192176
H	-2.664463	2.318167	-3.388294
H	-2.885929	3.294609	-1.939585
H	-1.508465	2.203890	-2.073790
H	-5.312157	2.256333	-1.733051
H	-4.949245	1.364137	-3.207151
H	-5.481384	0.502479	-1.773698
H	-0.130032	-3.437125	-0.508374
H	-2.377481	-4.323598	-0.324235
H	0.562442	0.211569	-0.131014
H	4.487856	-1.770924	-1.233239
H	2.927152	2.536892	1.549881
H	6.989487	-0.694715	-0.284351
H	6.598107	0.080813	-1.831975
H	6.880206	1.069786	-0.390489

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	1.359166
F2	C25	1.372308
O3	C21	1.221147
N4	C21	1.354709
N4	C15	1.402056
N4	H44	1.006608
N5	C26	1.446225
N5	C24	1.335432
N5	N6	1.324238
N6	C23	1.316628
C7	C14	1.526657
C7	H27	1.097728
C7	C8	1.545717
C7	C9	1.544336
C8	C12	1.510485
C8	C10	1.547751
C8	H28	1.088488
C9	C13	1.504371
C9	H29	1.088970
C9	C11	1.548757
C10	H30	1.091419
C10	C11	1.549114
C10	H31	1.090304
C11	H32	1.090439
C11	H33	1.091527
C12	C15	1.389492
C12	C13	1.395225
C13	C16	1.379924
C14	C18	1.525342
C14	C17	1.525406
C14	H34	1.095367
C15	C19	1.403181
C16	H35	1.082924
C16	C20	1.392432
C17	H37	1.093365
C17	H36	1.091820
C17	H38	1.091280
C18	H39	1.093396
C18	H40	1.091953
C18	H41	1.091191
C19	H42	1.076980
C19	C20	1.387097
C20	H43	1.082738
C21	C22	1.476179
C22	C24	1.380384
C22	C23	1.414878
C23	C25	1.482144
C24	H45	1.078205
C25	H46	1.089819
C26	H49	1.085189
C26	H48	1.087760
C26	H47	1.087891

Solvation input


CPCM Dielectric	-0.02595200Eh
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	-1215.30253564	Eh
Nuclear Repulsion	2436.00948500	Eh
Electronic Energy	-3651.31202064	Eh
One Electron Energy	-6500.88029769	Eh
Two Electron Energy	2849.56827704	Eh
Potential Energy	-2425.47423785	Eh
Kinetic Energy	1210.17170221	Eh
Virial Ratio	2.00423976
Dispersion correction	-0.025733117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.03131	28.40526	1.37395
y	6.36882	-4.98843	1.38040
z	-10.43035	10.01156	-0.41879
μ [Debye]			5.06361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30253564	Eh
Final Single Point Energy	-1215.32826876
CPCM Dielectric	-0.025952	Eh
Nuclear Repulsion	2436.009485	Eh
Dispersion correction	-0.025733117	Eh

Report data

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