isopyrazam_syn_CONF1_water

Title:	isopyrazam_syn_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422312
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_CONF1_water
F	1.417747	1.920776	1.184471
F	1.393160	2.021389	-0.993079
O	1.839017	-2.333128	-1.130183
N	0.598388	-0.909138	0.133317
N	5.069558	-0.018200	-0.022889
N	4.454129	1.146625	0.118324
C	-3.243626	1.165644	0.144159
C	-1.899284	0.758755	0.788813
C	-3.992789	-0.066510	0.698928
C	-2.307568	0.678746	2.279606
C	-3.747143	0.109704	2.217324
C	-1.779286	-0.666711	0.309887
C	-3.078376	-1.175010	0.254356
C	-3.254552	1.363132	-1.368543
C	-0.685852	-1.467897	0.012585
C	-3.322668	-2.482477	-0.111570
C	-2.335919	2.512064	-1.771688
C	-4.673026	1.622725	-1.865363
C	-0.928232	-2.795866	-0.367315
C	-2.226091	-3.281020	-0.429435
C	1.746520	-1.319776	-0.451433
C	2.942247	-0.490014	-0.210023
C	3.167029	0.886811	0.015985
C	4.214613	-1.023297	-0.233471
C	2.227334	2.029068	0.082374
C	6.511527	-0.114510	0.057999
H	-3.620173	2.085038	0.610317
H	-1.054364	1.416710	0.597637
H	-5.040996	-0.182894	0.427998
H	-2.294537	1.674547	2.725095
H	-1.626794	0.055205	2.859621
H	-3.858890	-0.827954	2.761892
H	-4.468367	0.814656	2.633445
H	-2.888934	0.451451	-1.852876
H	-4.328756	-2.879644	-0.158842
H	-2.376546	2.686738	-2.848299
H	-2.627307	3.442356	-1.277335
H	-1.293467	2.316897	-1.517541
H	-5.341589	0.787457	-1.652622
H	-5.098877	2.513565	-1.396554
H	-4.687325	1.782398	-2.944947
H	-0.113837	-3.458595	-0.607593
H	-2.379675	-4.309224	-0.730554
H	0.650346	-0.088220	0.714464
H	4.549434	-2.038533	-0.371502
H	2.741468	2.987998	0.132138
H	6.909621	-0.553765	-0.852985
H	6.918285	0.883524	0.179497
H	6.803225	-0.725291	0.908791

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	1.371778
F2	C25	1.361067
O3	C21	1.223168
N4	H44	1.007143
N4	C15	1.405724
N4	C21	1.352318
N5	N6	1.324957
N5	C24	1.336224
N5	C26	1.447444
N6	C23	1.317043
C7	C14	1.525578
C7	H27	1.097441
C7	C8	1.545443
C7	C9	1.545062
C8	C12	1.508550
C8	C10	1.547760
C8	H28	1.087816
C9	H29	1.088892
C9	C11	1.548199
C9	C13	1.504183
C10	C11	1.549214
C10	H30	1.090986
C10	H31	1.090263
C11	H32	1.090066
C11	H33	1.090999
C12	C15	1.387763
C12	C13	1.396097
C13	C16	1.379511
C14	C18	1.525217
C14	C17	1.525273
C14	H34	1.095179
C15	C19	1.402346
C16	H35	1.082677
C16	C20	1.393266
C17	H36	1.091445
C17	H37	1.093039
C17	H38	1.090590
C18	H39	1.090829
C18	H40	1.093036
C18	H41	1.091422
C19	H42	1.077118
C19	C20	1.386965
C20	H43	1.082342
C21	C22	1.475312
C22	C24	1.379803
C22	C23	1.413242
C23	C25	1.480603
C24	H45	1.077897
C25	H46	1.089200
C26	H49	1.087193
C26	H47	1.086883
C26	H48	1.084567

Solvation input


CPCM Dielectric	-0.03209863Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.29247713	Eh
Nuclear Repulsion	2445.17451858	Eh
Electronic Energy	-3660.46699571	Eh
One Electron Energy	-6519.41869808	Eh
Two Electron Energy	2858.95170237	Eh
Potential Energy	-2425.48094211	Eh
Kinetic Energy	1210.18846498	Eh
Virial Ratio	2.00421753
Dispersion correction	-0.026054064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.51742	27.00946	1.49204
y	4.35924	-3.44217	0.91707
z	-1.07604	2.30743	1.23139
μ [Debye]			5.44178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29247713	Eh
Final Single Point Energy	-1215.3185312
CPCM Dielectric	-0.03209863	Eh
Nuclear Repulsion	2445.17451858	Eh
Dispersion correction	-0.026054064	Eh

Report data

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