isopyrazam_syn_CONF2_water

Title:	isopyrazam_syn_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422305
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_water
F	1.649686	1.050847	2.116427
F	1.377703	2.200798	0.285060
O	1.956894	-2.599604	-0.408716
N	0.578567	-0.803760	-0.202661
N	5.055172	0.104277	-0.397693
N	4.481640	1.100781	0.261739
C	-3.287952	1.211977	-0.166902
C	-1.886733	0.909509	0.409782
C	-3.961621	0.060316	0.609784
C	-2.164519	1.026944	1.927426
C	-3.594021	0.445555	2.064100
C	-1.776348	-0.568640	0.120984
C	-3.064392	-1.090201	0.244956
C	-3.425174	1.203745	-1.686381
C	-0.690784	-1.397319	-0.131679
C	-3.310060	-2.441022	0.106176
C	-2.585413	2.313709	-2.310335
C	-4.885747	1.355700	-2.098278
C	-0.937773	-2.767341	-0.302933
C	-2.226595	-3.266783	-0.182472
C	1.793400	-1.395616	-0.265177
C	2.966010	-0.506709	-0.177915
C	3.217168	0.758949	0.401408
C	4.198373	-0.882047	-0.674089
C	2.332228	1.695535	1.132675
C	6.461763	0.145356	-0.738245
H	-3.644828	2.181318	0.203109
H	-1.078614	1.550989	0.064220
H	-5.025864	-0.102677	0.448743
H	-2.132555	2.073577	2.233268
H	-1.423436	0.491976	2.521154
H	-3.645797	-0.407668	2.740374
H	-4.290595	1.198144	2.436566
H	-3.062718	0.246107	-2.075039
H	-4.307485	-2.849068	0.208622
H	-2.697864	2.326571	-3.395723
H	-2.889044	3.294852	-1.937214
H	-1.521780	2.195521	-2.099596
H	-5.312163	2.281943	-1.705272
H	-4.983917	1.385287	-3.184853
H	-5.502842	0.530265	-1.741108
H	-0.136532	-3.448329	-0.534202
H	-2.382559	-4.328778	-0.321353
H	0.568064	0.202649	-0.194576
H	4.502922	-1.770317	-1.202673
H	2.880883	2.532954	1.562319
H	6.986961	-0.683362	-0.269960
H	6.589108	0.088698	-1.816350
H	6.877472	1.080357	-0.378741

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	1.359873
F2	C25	1.372902
O3	C21	1.223487
N4	C21	1.352783
N4	C15	1.403069
N4	H44	1.006496
N5	C26	1.447813
N5	C24	1.335415
N5	N6	1.325447
N6	C23	1.317287
C7	C14	1.525685
C7	H27	1.097219
C7	C8	1.545143
C7	C9	1.543825
C8	C12	1.510137
C8	C10	1.547320
C8	H28	1.088102
C9	C13	1.503931
C9	H29	1.088629
C9	C11	1.548733
C10	H30	1.090872
C10	C11	1.549248
C10	H31	1.089912
C11	H32	1.089962
C11	H33	1.091025
C12	C15	1.388883
C12	C13	1.395153
C13	C16	1.379975
C14	C18	1.525130
C14	C17	1.525299
C14	H34	1.095217
C15	C19	1.402602
C16	H35	1.082522
C16	C20	1.392514
C17	H37	1.092727
C17	H36	1.091273
C17	H38	1.090731
C18	H39	1.092799
C18	H40	1.091402
C18	H41	1.090743
C19	H42	1.076669
C19	C20	1.387449
C20	H43	1.082334
C21	C22	1.474037
C22	C24	1.380502
C22	C23	1.414421
C23	C25	1.481575
C24	H45	1.077578
C25	H46	1.089443
C26	H49	1.084566
C26	H48	1.087077
C26	H47	1.087151

Solvation input


CPCM Dielectric	-0.03123194Eh
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	-1215.29228499	Eh
Nuclear Repulsion	2438.60293420	Eh
Electronic Energy	-3653.89521919	Eh
One Electron Energy	-6506.16325707	Eh
Two Electron Energy	2852.26803788	Eh
Potential Energy	-2425.48064904	Eh
Kinetic Energy	1210.18836405	Eh
Virial Ratio	2.00421746
Dispersion correction	-0.025831597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.90879	28.26284	1.35404
y	6.52798	-5.00640	1.52158
z	-10.43602	9.96196	-0.47407
μ [Debye]			5.31556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.29228499	Eh
Final Single Point Energy	-1215.31811659
CPCM Dielectric	-0.03123194	Eh
Nuclear Repulsion	2438.6029342	Eh
Dispersion correction	-0.025831597	Eh

Report data

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