pefurazoate_CONF61_water

Title:	pefurazoate_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210882
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF61_water
O	0.068633	-1.080087	0.182304
O	-3.661975	0.341812	0.141981
O	-1.442070	-1.098023	1.828880
O	0.190181	1.330777	-2.266712
N	-0.504277	1.607852	-0.113438
N	1.777095	1.480299	-0.665572
N	3.929921	1.015574	-0.729706
C	-0.355388	0.985198	1.206357
C	-1.153865	1.680883	2.298963
C	-1.875750	1.824560	-0.576917
C	-0.668872	-0.510046	1.114853
C	0.429576	1.445010	-1.084405
C	-0.791384	3.148491	2.454864
C	-2.670031	0.576776	-0.753670
C	-0.124934	-2.478330	-0.087064
C	0.876233	-2.890298	-1.139377
C	-2.609561	-0.447123	-1.641382
C	2.332993	-2.835331	-0.672786
C	2.370516	2.247895	0.315118
C	2.773145	0.767743	-1.264388
C	-3.624407	-1.373936	-1.260320
C	-4.226613	-0.842397	-0.171702
C	3.690489	1.944891	0.253376
C	2.612380	-3.786187	0.445867
C	3.011058	-3.432017	1.661840
H	0.694067	1.039614	1.501840
H	-2.227793	1.567218	2.145722
H	-0.931031	1.160782	3.231395
H	-1.831591	2.381185	-1.509892
H	-2.377145	2.479155	0.135006
H	-1.016286	3.736214	1.564385
H	-1.351382	3.586767	3.280189
H	0.268586	3.276451	2.679610
H	-1.145717	-2.634890	-0.440987
H	0.008910	-3.052665	0.832221
H	0.747504	-2.271939	-2.031430
H	0.626077	-3.911610	-1.437485
H	-1.919346	-0.535380	-2.464346
H	2.599718	-1.820470	-0.370631
H	2.970552	-3.083288	-1.526162
H	1.828755	2.955893	0.918202
H	2.584389	0.085701	-2.077917
H	-3.869964	-2.309276	-1.736030
H	-5.041160	-1.171390	0.453022
H	4.485026	2.352662	0.856813
H	2.459170	-4.839826	0.225940
H	3.194338	-4.166390	2.435780
H	3.171064	-2.393877	1.930640

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.437049
O1	C11	1.318525
O2	C14	1.356964
O2	C22	1.348912
O3	C11	1.205565
O4	C12	1.211697
N5	C8	1.466876
N5	C10	1.463801
N5	C12	1.356973
N6	C12	1.411550
N6	C19	1.379531
N6	C20	1.363243
N7	C23	1.373830
N7	C20	1.298243
C8	C11	1.530490
C8	C9	1.521621
C8	H26	1.091617
C9	C13	1.519727
C9	H27	1.090745
C9	H28	1.090683
C10	C14	1.489661
C10	H30	1.089370
C10	H29	1.087301
C13	H33	1.091064
C13	H31	1.090391
C13	H32	1.089424
C14	C17	1.356488
C15	C16	1.509773
C15	H35	1.092181
C15	H34	1.091682
C16	C18	1.530646
C16	H36	1.093022
C16	H37	1.092943
C17	C21	1.426220
C17	H38	1.077709
C18	C24	1.494513
C18	H40	1.093716
C18	H39	1.091963
C19	C23	1.355711
C19	H41	1.076325
C20	H42	1.078258
C21	C22	1.352877
C21	H43	1.077710
C22	H44	1.077963
C23	H45	1.077823
C24	C25	1.327769
C24	H46	1.087197
C25	H48	1.084246
C25	H47	1.082533

Solvation input


CPCM Dielectric	-0.04023451Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01608267	Eh
Nuclear Repulsion	2413.21551811	Eh
Electronic Energy	-3578.23160079	Eh
One Electron Energy	-6383.08012717	Eh
Two Electron Energy	2804.84852639	Eh
Potential Energy	-2325.05776549	Eh
Kinetic Energy	1160.04168282	Eh
Virial Ratio	2.00428812
Dispersion correction	-0.030698326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68729	-4.84903	-1.16173
y	-6.71193	6.91063	0.19870
z	8.12229	-7.37847	0.74382
μ [Debye]			3.54248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01608267	Eh
Final Single Point Energy	-1165.046781
CPCM Dielectric	-0.04023451	Eh
Nuclear Repulsion	2413.21551811	Eh
Dispersion correction	-0.030698326	Eh

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