pefurazoate_CONF309_water

Title:	pefurazoate_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435383
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF309_water
O	-0.472415	-1.756968	1.127178
O	-3.069424	-0.158961	-0.004767
O	-0.214244	-0.846190	-0.904093
O	-0.153421	2.300066	-2.070291
N	-0.496111	1.663462	0.091612
N	1.658050	1.710348	-0.838241
N	3.701020	1.936815	-0.047602
C	-0.143818	0.586541	1.016121
C	-0.822770	0.702432	2.378464
C	-1.921767	1.978125	-0.056868
C	-0.307718	-0.752764	0.294047
C	0.262903	1.894788	-1.008667
C	-0.521512	2.023340	3.068441
C	-2.709054	0.921734	-0.742521
C	-0.477168	-3.109034	0.633508
C	0.369223	-3.962053	1.552244
C	-3.119436	0.755328	-2.021400
C	1.813285	-3.470125	1.688357
C	2.495891	1.130788	-1.761189
C	2.443729	2.182711	0.171399
C	-3.765481	-0.517072	-2.077194
C	-3.696195	-1.027978	-0.827508
C	3.743920	1.269198	-1.246540
C	2.485880	-3.272933	0.367130
C	2.971285	-2.116605	-0.069610
H	0.927297	0.644469	1.226393
H	-1.898958	0.538995	2.310991
H	-0.435773	-0.106629	2.996970
H	-2.010176	2.908658	-0.611622
H	-2.330041	2.180523	0.932484
H	-0.948375	2.026854	4.070863
H	0.553617	2.180157	3.170638
H	-0.932780	2.883636	2.539867
H	-0.097886	-3.140449	-0.386840
H	-1.513179	-3.451287	0.621527
H	0.355243	-4.974432	1.140564
H	-0.087607	-4.024224	2.542284
H	-2.970628	1.447882	-2.833471
H	2.366330	-4.210685	2.273012
H	1.843134	-2.540345	2.260987
H	2.132024	0.664170	-2.660174
H	2.046088	2.731993	1.010892
H	-4.218956	-0.983605	-2.936429
H	-4.048313	-1.946435	-0.386462
H	4.672489	0.920422	-1.668083
H	2.551383	-4.148969	-0.273687
H	3.438340	-2.022392	-1.041286
H	2.929793	-1.216782	0.534356

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	C11	1.315165
O1	C15	1.439380
O2	C22	1.350902
O2	C14	1.357221
O3	C11	1.205407
O4	C12	1.210215
N5	C8	1.462391
N5	C10	1.467499
N5	C12	1.356550
N6	C20	1.363742
N6	C19	1.374664
N6	C12	1.417568
N7	C20	1.299695
N7	C23	1.372955
C8	H26	1.093095
C8	C9	1.526560
C8	C11	1.530357
C9	C13	1.520402
C9	H27	1.090617
C9	H28	1.089448
C10	H30	1.089252
C10	C14	1.485228
C10	H29	1.086950
C13	H33	1.090248
C13	H31	1.089529
C13	H32	1.091301
C14	C17	1.353379
C15	H35	1.091146
C15	H34	1.089014
C15	C16	1.512645
C16	H36	1.092972
C16	C18	1.531612
C16	H37	1.092125
C17	H38	1.077606
C17	C21	1.428107
C18	H40	1.092377
C18	H39	1.093668
C18	C24	1.495630
C19	C23	1.357055
C19	H41	1.076246
C20	H42	1.079156
C21	C22	1.351866
C21	H43	1.077765
C22	H44	1.077994
C23	H45	1.077768
C24	H46	1.087371
C24	C25	1.327951
C25	H48	1.084517
C25	H47	1.082206

Solvation input


CPCM Dielectric	-0.04330743Eh
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	-1165.01523466	Eh
Nuclear Repulsion	2416.81804620	Eh
Electronic Energy	-3581.83328086	Eh
One Electron Energy	-6391.25104820	Eh
Two Electron Energy	2809.41776734	Eh
Potential Energy	-2325.06114339	Eh
Kinetic Energy	1160.04590873	Eh
Virial Ratio	2.00428373
Dispersion correction	-0.030614337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32937	-4.09803	-1.76866
y	-12.50898	10.72183	-1.78715
z	14.47979	-12.37809	2.10170
μ [Debye]			8.32965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01523466	Eh
Final Single Point Energy	-1165.045849
CPCM Dielectric	-0.04330743	Eh
Nuclear Repulsion	2416.8180462	Eh
Dispersion correction	-0.030614337	Eh

Report data

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