pefurazoate_CONF94_gas

Title:	pefurazoate_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211087
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_CONF94_gas
O	-0.339772	-1.364667	0.600371
O	-2.811655	0.002854	-0.488009
O	-1.827142	-1.472626	2.268170
O	1.898862	1.369570	1.496113
N	-0.191463	1.239313	0.601364
N	1.690827	1.609447	-0.749980
N	2.239856	1.201150	-2.847004
C	-0.732309	0.623311	1.805135
C	-1.876020	1.393026	2.457925
C	-1.118842	1.736441	-0.410458
C	-1.065381	-0.850457	1.583180
C	1.158056	1.400911	0.545323
C	-1.471317	2.803740	2.859016
C	-1.882998	0.707209	-1.166746
C	-0.418933	-2.772630	0.372941
C	0.635695	-3.134172	-0.650737
C	-1.880071	0.323540	-2.466723
C	2.056899	-2.721578	-0.251684
C	2.740238	2.447136	-1.049211
C	1.451966	0.866858	-1.875050
C	-2.867143	-0.700489	-2.585153
C	-3.393126	-0.852844	-1.349418
C	3.040334	2.194648	-2.349767
C	2.454904	-3.236650	1.094885
C	2.726247	-2.472186	2.144760
H	0.086707	0.612892	2.530749
H	-2.763241	1.406443	1.822352
H	-2.167985	0.831988	3.345452
H	-0.576219	2.351504	-1.123962
H	-1.821872	2.412865	0.084142
H	-0.611051	2.792823	3.529237
H	-1.202868	3.424250	2.002733
H	-2.288536	3.304058	3.377426
H	-1.417476	-3.032291	0.012924
H	-0.252179	-3.305417	1.311524
H	0.384722	-2.692612	-1.618861
H	0.589408	-4.218233	-0.790598
H	-1.253992	0.719941	-3.250010
H	2.155011	-1.634756	-0.271642
H	2.747438	-3.101745	-1.010055
H	3.153908	3.127316	-0.325773
H	0.716123	0.078429	-1.892534
H	-3.144487	-1.242534	-3.473443
H	-4.158934	-1.494473	-0.946922
H	3.792645	2.670004	-2.958004
H	2.502582	-4.317766	1.202760
H	3.005095	-2.899908	3.098580
H	2.694620	-1.390466	2.086151

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	1.428408
O1	C11	1.325456
O2	C14	1.348779
O2	C22	1.346237
O3	C11	1.198576
O4	C12	1.205727
N5	C10	1.459778
N5	C8	1.456378
N5	C12	1.360315
N6	C12	1.416030
N6	C19	1.375691
N6	C20	1.369042
N7	C23	1.369324
N7	C20	1.295074
C8	C11	1.527152
C8	C9	1.525343
C8	H26	1.094263
C9	C13	1.521438
C9	H27	1.091464
C9	H28	1.089822
C10	C14	1.488363
C10	H30	1.093814
C10	H29	1.087120
C13	H32	1.091017
C13	H31	1.090584
C13	H33	1.089456
C14	C17	1.355415
C15	C16	1.513562
C15	H34	1.092760
C15	H35	1.092065
C16	C18	1.532742
C16	H37	1.094026
C16	H36	1.093264
C17	C21	1.427225
C17	H38	1.078261
C18	C24	1.495645
C18	H40	1.093845
C18	H39	1.091424
C19	C23	1.358401
C19	H41	1.075700
C20	H42	1.078606
C21	C22	1.351633
C21	H43	1.076936
C22	H44	1.077104
C23	H45	1.077909
C24	C25	1.326752
C24	H46	1.087530
C25	H48	1.083768
C25	H47	1.081885

Total SCF energy

	Value	Units
Total Energy	-1164.99775522	Eh
Nuclear Repulsion	2422.80557273	Eh
Electronic Energy	-3587.80332795	Eh
One Electron Energy	-6401.90608120	Eh
Two Electron Energy	2814.10275326	Eh
Potential Energy	-2325.08281296	Eh
Kinetic Energy	1160.08505774	Eh
Virial Ratio	2.00423477
Dispersion correction	-0.030791903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26142	-1.24925	-0.98783
y	-5.29444	5.49015	0.19571
z	5.65510	-6.06609	-0.41100
μ [Debye]			2.76463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99775522	Eh
Final Single Point Energy	-1165.02854712
Nuclear Repulsion	2422.80557273	Eh
Dispersion correction	-0.030791903	Eh

Report data

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