pefurazoate_CONF845_water

Title:	pefurazoate_CONF845_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210862
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_CONF845_water
O	0.647677	-1.775211	0.316473
O	-2.543926	0.123171	-1.482855
O	0.272119	-0.728855	-1.615543
O	-0.429582	3.871921	-0.454235
N	-0.195885	1.631266	-0.145000
N	1.519671	2.927643	-1.103199
N	3.236776	2.549146	-2.431734
C	0.698151	0.589785	0.355732
C	0.641452	0.453984	1.879910
C	-1.603718	1.526009	0.259255
C	0.485073	-0.704743	-0.427307
C	0.227956	2.854575	-0.533248
C	0.919213	1.771924	2.585789
C	-2.220636	0.250781	-0.173013
C	0.489929	-3.065628	-0.297812
C	0.539979	-4.107684	0.793941
C	-2.541763	-0.886593	0.490571
C	-0.597509	-3.986459	1.808756
C	2.354524	4.017861	-0.981380
C	2.104021	2.081880	-2.003527
C	-3.086567	-1.780507	-0.479646
C	-3.054717	-1.114470	-1.656234
C	3.408581	3.752713	-1.790718
C	-0.575729	-5.106439	2.798362
C	-0.415535	-4.962015	4.108526
H	1.725584	0.878366	0.120088
H	-0.311667	0.037645	2.210693
H	1.403694	-0.267517	2.172668
H	-2.146681	2.364427	-0.171828
H	-1.702323	1.616511	1.342470
H	1.877267	2.195585	2.279232
H	0.149408	2.524114	2.406935
H	0.965328	1.615412	3.663101
H	1.291139	-3.222337	-1.022631
H	-0.464588	-3.102959	-0.827638
H	1.506093	-4.069619	1.303753
H	0.489696	-5.081745	0.300333
H	-2.403831	-1.070152	1.544085
H	-1.550879	-4.001945	1.269008
H	-0.544021	-3.028993	2.331590
H	2.138423	4.844848	-0.327348
H	1.634572	1.168431	-2.331260
H	-3.450837	-2.781919	-0.319245
H	-3.361783	-1.375281	-2.656166
H	4.284342	4.360514	-1.949403
H	-0.691138	-6.106670	2.388519
H	-0.398046	-5.814893	4.774991
H	-0.292382	-3.986160	4.564795

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	1.437848
O1	C11	1.313602
O2	C14	1.355170
O2	C22	1.350083
O3	C11	1.207409
O4	C12	1.213916
N5	C10	1.468501
N5	C8	1.461067
N5	C12	1.351615
N6	C12	1.413758
N6	C19	1.378548
N6	C20	1.366518
N7	C23	1.374406
N7	C20	1.298011
C8	C9	1.531266
C8	C11	1.527860
C8	H26	1.092898
C9	C13	1.520652
C9	H27	1.091417
C9	H28	1.089626
C10	C14	1.481098
C10	H30	1.091452
C10	H29	1.087927
C13	H31	1.091482
C13	H32	1.091045
C13	H33	1.089598
C14	C17	1.355391
C15	C16	1.510070
C15	H35	1.092342
C15	H34	1.091722
C16	C18	1.529191
C16	H37	1.093148
C16	H36	1.093039
C17	C21	1.427310
C17	H38	1.078244
C18	C24	1.494707
C18	H39	1.095665
C18	H40	1.092226
C19	C23	1.355126
C19	H41	1.076274
C20	H42	1.078045
C21	C22	1.352398
C21	H43	1.077612
C22	H44	1.078043
C23	H45	1.077757
C24	C25	1.327799
C24	H46	1.087084
C25	H48	1.084270
C25	H47	1.082535

Solvation input


CPCM Dielectric	-0.04431290Eh
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	-1165.01788145	Eh
Nuclear Repulsion	2334.32202227	Eh
Electronic Energy	-3499.33990372	Eh
One Electron Energy	-6224.82907414	Eh
Two Electron Energy	2725.48917042	Eh
Potential Energy	-2325.03842849	Eh
Kinetic Energy	1160.02054704	Eh
Virial Ratio	2.00430797
Dispersion correction	-0.028487890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14403	-0.43845	-0.58248
y	-20.85555	18.43557	-2.41998
z	21.51859	-18.94852	2.57007
μ [Debye]			9.09412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01788145	Eh
Final Single Point Energy	-1165.04636934
CPCM Dielectric	-0.0443129	Eh
Nuclear Repulsion	2334.32202227	Eh
Dispersion correction	-0.028487890	Eh

Report data

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