isopyrazam_syn_CONF4_octanol

Title:	isopyrazam_syn_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422321
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_CONF4_octanol
F	1.452470	1.942263	1.212828
F	1.398057	2.026409	-0.966365
O	1.775483	-2.189912	-1.328230
N	0.606752	-0.911694	0.143927
N	5.067239	-0.041954	0.008946
N	4.466500	1.127916	0.159428
C	-3.246734	1.164865	0.151222
C	-1.897287	0.765029	0.792098
C	-3.989131	-0.067397	0.716266
C	-2.298764	0.692232	2.285224
C	-3.736132	0.116795	2.232601
C	-1.775853	-0.661255	0.317781
C	-3.074058	-1.174351	0.267812
C	-3.267459	1.353659	-1.363197
C	-0.682641	-1.458414	0.014391
C	-3.314844	-2.479329	-0.107205
C	-2.355496	2.503041	-1.780007
C	-4.690039	1.602294	-1.854592
C	-0.921689	-2.784310	-0.373995
C	-2.217330	-3.272992	-0.437143
C	1.724456	-1.265761	-0.533148
C	2.938673	-0.479684	-0.232603
C	3.178568	0.887795	0.025062
C	4.203281	-1.031024	-0.243053
C	2.245357	2.036176	0.097940
C	6.505093	-0.132921	0.107657
H	-3.624212	2.085591	0.614550
H	-1.051598	1.419526	0.592335
H	-5.039119	-0.187366	0.452914
H	-2.286502	1.690327	2.726618
H	-1.613442	0.074445	2.866787
H	-3.841468	-0.818701	2.782743
H	-4.458873	0.820007	2.650068
H	-2.900542	0.440667	-1.844275
H	-4.320042	-2.879809	-0.153940
H	-1.310931	2.313387	-1.530095
H	-2.400703	2.668379	-2.858276
H	-2.646250	3.437951	-1.293402
H	-5.352819	0.763447	-1.636435
H	-5.121837	2.492680	-1.389664
H	-4.710905	1.755830	-2.935342
H	-0.103033	-3.441132	-0.620680
H	-2.370528	-4.299006	-0.746980
H	0.693796	-0.166762	0.816331
H	4.522783	-2.048843	-0.397728
H	2.767382	2.992378	0.133382
H	6.804358	-1.165793	-0.041382
H	6.971969	0.486635	-0.654981
H	6.835411	0.194672	1.090926

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	1.371300
F2	C25	1.360426
O3	C21	1.220170
N4	H44	1.007287
N4	C15	1.406491
N4	C21	1.353904
N5	N6	1.323680
N5	C26	1.444106
N5	C24	1.337231
N6	C23	1.316997
C7	C8	1.546479
C7	C14	1.526282
C7	H27	1.097679
C7	C9	1.545606
C8	C12	1.507982
C8	C10	1.547872
C8	H28	1.087870
C9	C13	1.504599
C9	H29	1.089138
C9	C11	1.548292
C10	C11	1.549169
C10	H30	1.091409
C10	H31	1.090662
C11	H32	1.090369
C11	H33	1.091394
C12	C15	1.386586
C12	C13	1.396818
C13	C16	1.378979
C14	C18	1.525458
C14	C17	1.525282
C14	H34	1.095271
C15	C19	1.402137
C16	H35	1.083047
C16	C20	1.394022
C17	H37	1.091808
C17	H38	1.093334
C17	H36	1.090661
C18	H40	1.093341
C18	H41	1.091801
C18	H39	1.091116
C19	H42	1.078177
C19	C20	1.386176
C20	H43	1.082670
C21	C22	1.477351
C22	C24	1.379608
C22	C23	1.412069
C23	C25	1.481544
C24	H45	1.077943
C25	H46	1.089995
C26	H47	1.085632
C26	H48	1.087860
C26	H49	1.087771

Solvation input


CPCM Dielectric	-0.02810056Eh
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	-1215.30279761	Eh
Nuclear Repulsion	2444.90671305	Eh
Electronic Energy	-3660.20951067	Eh
One Electron Energy	-6518.83821678	Eh
Two Electron Energy	2858.62870611	Eh
Potential Energy	-2425.47789137	Eh
Kinetic Energy	1210.17509376	Eh
Virial Ratio	2.00423716
Dispersion correction	-0.026078511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57575	27.07374	1.49799
y	3.98902	-3.34660	0.64241
z	-0.84606	2.15289	1.30683
μ [Debye]			5.31015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.30279761	Eh
Final Single Point Energy	-1215.32887613
CPCM Dielectric	-0.02810056	Eh
Nuclear Repulsion	2444.90671305	Eh
Dispersion correction	-0.026078511	Eh

Report data

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