pefurazoate_CONF1244_water

Title:	pefurazoate_CONF1244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210951
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_CONF1244_water
O	-0.069570	-1.675420	0.655443
O	-2.764900	0.285652	-1.771378
O	-0.087767	-0.856303	-1.417936
O	-0.351628	3.912587	-0.882017
N	-0.445975	1.712878	-0.311403
N	1.533256	2.687547	-1.125254
N	3.628274	3.313226	-1.396706
C	0.244588	0.657046	0.424831
C	-0.002022	0.741296	1.933036
C	-1.895671	1.810677	-0.098428
C	-0.024487	-0.698544	-0.222792
C	0.175770	2.826153	-0.756165
C	0.360494	2.108967	2.491810
C	-2.597101	0.555972	-0.453950
C	-0.239677	-3.019639	0.175464
C	-0.104992	-3.955248	1.353039
C	-3.115351	-0.451503	0.289381
C	1.286590	-3.941571	1.986170
C	2.158907	1.665465	-1.809657
C	2.471359	3.654969	-0.916603
C	-3.623147	-1.414563	-0.633061
C	-3.375175	-0.914952	-1.864531
C	3.440819	2.077220	-1.966232
C	1.388642	-4.903539	3.125054
C	2.195636	-5.957228	3.162173
H	1.320708	0.796456	0.295290
H	-1.032003	0.488983	2.190025
H	0.625343	-0.011238	2.410653
H	-2.275460	2.632342	-0.701584
H	-2.118426	2.057589	0.941056
H	-0.310484	2.899042	2.152131
H	0.307131	2.094943	3.579931
H	1.378783	2.396692	2.221197
H	0.513603	-3.240110	-0.583708
H	-1.225777	-3.110033	-0.284807
H	-0.327687	-4.959636	0.985296
H	-0.868233	-3.725018	2.101474
H	-3.131899	-0.507090	1.365724
H	1.511194	-2.934696	2.350817
H	2.037198	-4.179389	1.227476
H	1.642494	0.784770	-2.148932
H	2.248471	4.568733	-0.389778
H	-4.104459	-2.351063	-0.405697
H	-3.578977	-1.277136	-2.859028
H	4.239390	1.553290	-2.465768
H	0.734334	-4.711867	3.971532
H	2.219841	-6.623281	4.015073
H	2.864899	-6.192948	2.342443

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	1.437443
O1	C11	1.314388
O2	C14	1.355303
O2	C22	1.350023
O3	C11	1.207171
O4	C12	1.214218
N5	C10	1.468517
N5	C8	1.460719
N5	C12	1.350467
N6	C12	1.413579
N6	C19	1.380036
N6	C20	1.363627
N7	C23	1.373758
N7	C20	1.298360
C8	C9	1.530554
C8	C11	1.526251
C8	H26	1.092818
C9	C13	1.521240
C9	H27	1.091131
C9	H28	1.089960
C10	C14	1.480772
C10	H30	1.091381
C10	H29	1.087736
C13	H33	1.092213
C13	H31	1.090785
C13	H32	1.089519
C14	C17	1.355039
C15	C16	1.510029
C15	H35	1.091977
C15	H34	1.091962
C16	C18	1.528902
C16	H37	1.093480
C16	H36	1.092531
C17	C21	1.426969
C17	H38	1.077904
C18	C24	1.494274
C18	H39	1.094172
C18	H40	1.093429
C19	C23	1.355491
C19	H41	1.075832
C20	H42	1.078048
C21	C22	1.351895
C21	H43	1.077213
C22	H44	1.077839
C23	H45	1.077847
C24	C25	1.327734
C24	H46	1.086914
C25	H48	1.084174
C25	H47	1.082428

Solvation input


CPCM Dielectric	-0.04435487Eh
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	-1165.01774842	Eh
Nuclear Repulsion	2312.96585759	Eh
Electronic Energy	-3477.98360601	Eh
One Electron Energy	-6181.99524967	Eh
Two Electron Energy	2704.01164366	Eh
Potential Energy	-2325.05595235	Eh
Kinetic Energy	1160.03820393	Eh
Virial Ratio	2.00429257
Dispersion correction	-0.027336069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40147	-3.87271	-1.47124
y	-22.08771	19.14255	-2.94517
z	20.68641	-18.43118	2.25523
μ [Debye]			10.14321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01774842	Eh
Final Single Point Energy	-1165.04508449
CPCM Dielectric	-0.04435487	Eh
Nuclear Repulsion	2312.96585759	Eh
Dispersion correction	-0.027336069	Eh

Report data

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