pefurazoate_CONF148_gas

Title:	pefurazoate_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211292
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_CONF148_gas
O	0.825921	-0.607472	1.040023
O	-3.176547	-0.074158	0.125146
O	-1.034160	-0.503614	2.288148
O	0.658053	0.800766	-2.193935
N	-0.313314	1.622055	-0.302312
N	2.007794	1.738975	-0.633509
N	4.190456	1.668979	-0.334204
C	-0.216792	1.487642	1.154644
C	-1.259078	2.313968	1.898179
C	-1.633968	1.480360	-0.915897
C	-0.229990	0.009350	1.564091
C	0.745468	1.326647	-1.112583
C	-0.893196	2.522466	3.362019
C	-2.246404	0.126097	-0.835307
C	1.057067	-1.983954	1.365974
C	0.417406	-2.929306	0.370212
C	-2.078352	-1.011682	-1.553613
C	0.966074	-2.781283	-1.040156
C	2.348820	2.898170	0.031089
C	3.168745	1.049691	-0.833265
C	-2.959720	-1.976615	-0.985825
C	-3.592933	-1.347168	0.031154
C	3.695168	2.828611	0.198229
C	0.401941	-3.728617	-2.051128
C	-0.510851	-4.668957	-1.840878
H	0.763714	1.863193	1.454510
H	-1.324464	3.288144	1.405627
H	-2.244558	1.852508	1.832654
H	-1.539831	1.771612	-1.960102
H	-2.298565	2.208435	-0.450086
H	-0.869710	1.583103	3.910945
H	0.081487	3.002489	3.466230
H	-1.626687	3.164588	3.848084
H	0.699665	-2.190463	2.375591
H	2.142971	-2.091069	1.359478
H	-0.666322	-2.791232	0.379532
H	0.604808	-3.944709	0.733355
H	-1.409958	-1.144796	-2.387244
H	2.055833	-2.908892	-1.024883
H	0.803418	-1.762281	-1.402227
H	1.629459	3.662959	0.268604
H	3.182498	0.096188	-1.336841
H	-3.094548	-2.997951	-1.299575
H	-4.336744	-1.664854	0.742414
H	4.339795	3.556974	0.663513
H	0.798883	-3.611951	-3.055319
H	-0.851099	-5.306509	-2.645479
H	-0.951808	-4.848094	-0.868768

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	1.433309
O1	C11	1.330438
O2	C14	1.351939
O2	C22	1.342671
O3	C11	1.197531
O4	C12	1.205618
N5	C8	1.466323
N5	C10	1.463110
N5	C12	1.365586
N6	C12	1.411734
N6	C19	1.379029
N6	C20	1.364852
N7	C23	1.368774
N7	C20	1.294787
C8	C11	1.534004
C8	C9	1.523817
C8	H26	1.091948
C9	C13	1.523210
C9	H27	1.093573
C9	H28	1.090142
C10	C14	1.488489
C10	H30	1.090304
C10	H29	1.088142
C13	H32	1.091462
C13	H33	1.089307
C13	H31	1.088244
C14	C17	1.356004
C15	C16	1.514727
C15	H35	1.091194
C15	H34	1.090738
C16	C18	1.520554
C16	H37	1.094548
C16	H36	1.092528
C17	C21	1.424882
C17	H38	1.076759
C18	C24	1.495912
C18	H39	1.097311
C18	H40	1.093580
C19	C23	1.358465
C19	H41	1.076474
C20	H42	1.078400
C21	C22	1.353295
C21	H43	1.076915
C22	H44	1.077065
C23	H45	1.078214
C24	C25	1.327265
C24	H46	1.086082
C25	H48	1.082373
C25	H47	1.081492

Total SCF energy

	Value	Units
Total Energy	-1164.99643353	Eh
Nuclear Repulsion	2420.30794150	Eh
Electronic Energy	-3585.30437503	Eh
One Electron Energy	-6397.05118185	Eh
Two Electron Energy	2811.74680682	Eh
Potential Energy	-2325.07310354	Eh
Kinetic Energy	1160.07667001	Eh
Virial Ratio	2.00424090
Dispersion correction	-0.031322297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91453	2.95768	-0.95686
y	-8.76865	8.96553	0.19687
z	6.02073	-5.40110	0.61963
μ [Debye]			2.94045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99643353	Eh
Final Single Point Energy	-1165.02775583
Nuclear Repulsion	2420.3079415	Eh
Dispersion correction	-0.031322297	Eh

Report data

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