isopyrazam_syn_CONF4_water

Title:	isopyrazam_syn_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422300
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_water
F	1.409696	1.890007	1.191788
F	1.430636	2.039278	-0.981101
O	1.923917	-2.505963	-0.770951
N	0.582803	-0.883389	0.084389
N	5.087951	-0.022942	-0.009563
N	4.467333	1.142387	0.108286
C	-3.253677	1.165532	0.150483
C	-1.901340	0.756993	0.776936
C	-3.993922	-0.069662	0.710092
C	-2.289643	0.673721	2.271693
C	-3.728388	0.101523	2.225513
C	-1.786101	-0.666477	0.289868
C	-3.084575	-1.173736	0.244041
C	-3.286038	1.368397	-1.360837
C	-0.691708	-1.461062	-0.027851
C	-3.332586	-2.475666	-0.140577
C	-2.364830	2.511469	-1.775415
C	-4.711008	1.641762	-1.831774
C	-0.939213	-2.778938	-0.438860
C	-2.238967	-3.262217	-0.493144
C	1.779294	-1.383162	-0.304935
C	2.957994	-0.515591	-0.128347
C	3.180208	0.871884	0.044060
C	4.236382	-1.039343	-0.159676
C	2.243705	2.018060	0.110322
C	6.530896	-0.090035	0.031918
H	-3.623712	2.082622	0.625733
H	-1.062932	1.420707	0.575809
H	-5.045593	-0.186330	0.453379
H	-2.273563	1.669128	2.717500
H	-1.600640	0.050866	2.842185
H	-3.831117	-0.837583	2.768852
H	-4.445193	0.804358	2.652191
H	-2.936073	0.455656	-1.854399
H	-4.338167	-2.874602	-0.180490
H	-1.320141	2.308366	-1.536652
H	-2.420026	2.687535	-2.851005
H	-2.643169	3.442468	-1.275452
H	-5.384056	0.814983	-1.601315
H	-5.116512	2.539363	-1.358306
H	-4.744821	1.796540	-2.911420
H	-0.131602	-3.434749	-0.715675
H	-2.395157	-4.282151	-0.820057
H	0.591193	0.009260	0.548518
H	4.577621	-2.054860	-0.271182
H	2.761777	2.972512	0.191655
H	6.837367	-1.117870	-0.132318
H	6.956170	0.536887	-0.747620
H	6.896898	0.240160	1.000988

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	1.371691
F2	C25	1.361152
O3	C21	1.224242
N4	H44	1.006135
N4	C15	1.403810
N4	C21	1.353860
N5	C26	1.445099
N5	C24	1.334457
N5	N6	1.325536
N6	C23	1.316810
C7	C14	1.525218
C7	H27	1.097198
C7	C8	1.545368
C7	C9	1.544937
C8	C12	1.508901
C8	C10	1.546613
C8	H28	1.088070
C9	H29	1.088818
C9	C11	1.548003
C9	C13	1.504359
C10	C11	1.549042
C10	H30	1.090797
C10	H31	1.090016
C11	H33	1.090798
C11	H32	1.089812
C12	C15	1.389247
C12	C13	1.394793
C13	C16	1.380023
C14	C18	1.525467
C14	C17	1.525488
C14	H34	1.095069
C15	C19	1.402492
C16	H35	1.082560
C16	C20	1.392468
C17	H37	1.091302
C17	H38	1.092792
C17	H36	1.090703
C18	H41	1.091208
C18	H39	1.090719
C18	H40	1.092837
C19	H42	1.076545
C19	C20	1.387756
C20	H43	1.082374
C21	C22	1.474177
C22	C24	1.381873
C22	C23	1.415694
C23	C25	1.481603
C24	H45	1.077104
C25	H46	1.089033
C26	H47	1.085054
C26	H48	1.087000
C26	H49	1.087236

Solvation input


CPCM Dielectric	-0.03079958Eh
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	-1215.29306465	Eh
Nuclear Repulsion	2442.80010736	Eh
Electronic Energy	-3658.09317201	Eh
One Electron Energy	-6514.60353818	Eh
Two Electron Energy	2856.51036617	Eh
Potential Energy	-2425.48130191	Eh
Kinetic Energy	1210.18823726	Eh
Virial Ratio	2.00421821
Dispersion correction	-0.025909228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.79977	27.28688	1.48711
y	4.73869	-3.62574	1.11295
z	-1.67516	2.57791	0.90275
μ [Debye]			5.24937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29306465	Eh
Final Single Point Energy	-1215.31897388
CPCM Dielectric	-0.03079958	Eh
Nuclear Repulsion	2442.80010736	Eh
Dispersion correction	-0.025909228	Eh

Report data

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