pefurazoate_CONF473_gas

Title:	pefurazoate_CONF473_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211181
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_CONF473_gas
O	-0.332639	-1.859158	-0.100663
O	-2.994820	2.338200	1.294069
O	-1.239363	-2.697530	-1.960397
O	1.321668	-0.108482	-1.825840
N	-0.584762	0.668914	-0.895894
N	1.528987	1.408438	-0.155554
N	3.323001	2.506786	0.513619
C	-1.364351	-0.331072	-1.615827
C	-1.424086	-0.149361	-3.137636
C	-1.311038	1.793107	-0.339548
C	-0.953852	-1.762380	-1.268336
C	0.764121	0.603619	-1.026012
C	-1.824120	1.248911	-3.581392
C	-2.075793	1.438851	0.891821
C	0.076372	-3.166870	0.322476
C	0.899733	-3.015778	1.582857
C	-2.052820	0.384074	1.742300
C	2.253283	-2.328375	1.371713
C	1.323236	1.727565	1.174102
C	2.768318	1.894031	-0.480812
C	-3.032189	0.664467	2.743914
C	-3.566581	1.861004	2.418211
C	2.438090	2.401772	1.553424
C	3.169176	-3.140321	0.510999
C	3.547412	-2.811034	-0.717165
H	-2.385428	-0.232117	-1.226339
H	-0.464429	-0.415477	-3.577160
H	-2.148223	-0.869546	-3.518785
H	-2.006385	2.174903	-1.092783
H	-0.621675	2.616010	-0.141515
H	-1.892423	1.288471	-4.668031
H	-2.799310	1.545141	-3.188990
H	-1.093274	2.002597	-3.284771
H	0.657246	-3.644674	-0.468856
H	-0.809394	-3.779844	0.505790
H	1.062402	-4.020842	1.983767
H	0.321982	-2.480911	2.342167
H	-1.424770	-0.486533	1.661985
H	2.715790	-2.174056	2.350607
H	2.114908	-1.335432	0.940483
H	0.446677	1.427478	1.721865
H	3.187253	1.767218	-1.466266
H	-3.298822	0.050238	3.587370
H	-4.329789	2.473346	2.868407
H	2.657888	2.811974	2.525961
H	3.520028	-4.075935	0.939909
H	4.202118	-3.448352	-1.296393
H	3.211775	-1.895856	-1.188746

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	1.434032
O1	C11	1.326172
O2	C22	1.348452
O2	C14	1.347309
O3	C11	1.197903
O4	C12	1.207341
N5	C8	1.458093
N5	C10	1.449416
N5	C12	1.356716
N6	C12	1.410833
N6	C19	1.382809
N6	C20	1.370232
N7	C23	1.369412
N7	C20	1.293072
C8	C9	1.533783
C8	C11	1.529020
C8	H26	1.097311
C9	C13	1.520563
C9	H28	1.090099
C9	H27	1.088550
C10	C14	1.492185
C10	H29	1.093910
C10	H30	1.091608
C13	H32	1.092120
C13	H33	1.090946
C13	H31	1.089502
C14	C17	1.355137
C15	C16	1.513047
C15	H35	1.092668
C15	H34	1.091750
C16	C18	1.532711
C16	H36	1.094232
C16	H37	1.093815
C17	C21	1.428641
C17	H38	1.076501
C18	C24	1.496310
C18	H39	1.093600
C18	H40	1.091349
C19	C23	1.356960
C19	H41	1.076314
C20	H42	1.078289
C21	C22	1.350318
C21	H43	1.076935
C22	H44	1.077091
C23	H45	1.078149
C24	C25	1.326604
C24	H46	1.087398
C25	H48	1.082863
C25	H47	1.081813

Total SCF energy

	Value	Units
Total Energy	-1164.99970817	Eh
Nuclear Repulsion	2377.85380971	Eh
Electronic Energy	-3542.85351788	Eh
One Electron Energy	-6311.79149930	Eh
Two Electron Energy	2768.93798143	Eh
Potential Energy	-2325.07285666	Eh
Kinetic Energy	1160.07314849	Eh
Virial Ratio	2.00424677
Dispersion correction	-0.029015300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47928	-2.09619	-1.61691
y	-9.04101	9.22889	0.18788
z	-1.81260	2.74539	0.93279
μ [Debye]			4.76869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99970817	Eh
Final Single Point Energy	-1165.02872347
Nuclear Repulsion	2377.85380971	Eh
Dispersion correction	-0.029015300	Eh

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