pefurazoate_CONF35_gas

Title:	pefurazoate_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211218
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_CONF35_gas
O	0.038765	-1.137148	0.113667
O	-3.623635	0.334652	0.114628
O	-1.459326	-1.184039	1.778839
O	0.188907	1.390347	-2.216506
N	-0.470189	1.593743	-0.042864
N	1.802999	1.457150	-0.633310
N	3.953696	0.981839	-0.748480
C	-0.324377	0.889991	1.234012
C	-1.091291	1.549343	2.372604
C	-1.836001	1.856926	-0.494581
C	-0.683161	-0.592292	1.084871
C	0.452252	1.456171	-1.042973
C	-0.685638	2.997903	2.598549
C	-2.654161	0.643476	-0.775040
C	-0.165813	-2.523509	-0.176145
C	0.948723	-2.980879	-1.090478
C	-2.633413	-0.280682	-1.767958
C	2.347750	-2.865863	-0.476200
C	2.415850	2.165112	0.379394
C	2.793103	0.778586	-1.285353
C	-3.656409	-1.222626	-1.457122
C	-4.216684	-0.794660	-0.301724
C	3.734686	1.853717	0.283924
C	2.476650	-3.608375	0.815005
C	2.750520	-3.047487	1.985124
H	0.733533	0.906285	1.505878
H	-2.167939	1.464996	2.221677
H	-0.886975	0.971146	3.274721
H	-1.773308	2.475036	-1.387749
H	-2.334806	2.459888	0.264835
H	0.372095	3.080164	2.855348
H	-0.860500	3.622883	1.721793
H	-1.249979	3.428990	3.424644
H	-1.141952	-2.644030	-0.652374
H	-0.170498	-3.097047	0.752701
H	0.912710	-2.423056	-2.030390
H	0.744233	-4.024476	-1.348265
H	-1.965314	-0.282157	-2.612625
H	2.613264	-1.818193	-0.325515
H	3.070121	-3.261453	-1.196519
H	1.880411	2.844620	1.019174
H	2.583557	0.148797	-2.135206
H	-3.938921	-2.095504	-2.021633
H	-5.013880	-1.176784	0.313294
H	4.543958	2.219156	0.895576
H	2.317324	-4.683275	0.771750
H	2.826898	-3.630768	2.892684
H	2.918425	-1.980874	2.075926

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	1.431028
O1	C11	1.327133
O2	C14	1.351577
O2	C22	1.341790
O3	C11	1.197576
O4	C12	1.204518
N5	C8	1.465244
N5	C10	1.462449
N5	C12	1.367495
N6	C12	1.411504
N6	C19	1.379263
N6	C20	1.365985
N7	C23	1.368939
N7	C20	1.294805
C8	C11	1.532362
C8	C9	1.522923
C8	H26	1.092406
C9	C13	1.521161
C9	H28	1.090812
C9	H27	1.090442
C10	C14	1.490136
C10	H30	1.090450
C10	H29	1.087998
C13	H31	1.091564
C13	H32	1.090815
C13	H33	1.089380
C14	C17	1.356608
C15	C16	1.512410
C15	H34	1.092779
C15	H35	1.091661
C16	C18	1.532267
C16	H37	1.094242
C16	H36	1.093571
C17	C21	1.424920
C17	H38	1.076950
C18	C24	1.495042
C18	H40	1.094153
C18	H39	1.091245
C19	C23	1.358459
C19	H41	1.075985
C20	H42	1.078329
C21	C22	1.353517
C21	H43	1.077219
C22	H44	1.076934
C23	H45	1.078232
C24	C25	1.326190
C24	H46	1.087504
C25	H48	1.083559
C25	H47	1.081534

Total SCF energy

	Value	Units
Total Energy	-1164.99783220	Eh
Nuclear Repulsion	2417.52172259	Eh
Electronic Energy	-3582.51955479	Eh
One Electron Energy	-6391.47314505	Eh
Two Electron Energy	2808.95359027	Eh
Potential Energy	-2325.08507569	Eh
Kinetic Energy	1160.08724349	Eh
Virial Ratio	2.00423295
Dispersion correction	-0.030729631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.71646	-4.60335	-0.88690
y	-6.68344	6.66779	-0.01565
z	9.02460	-8.45010	0.57450
μ [Debye]			2.68624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9978322	Eh
Final Single Point Energy	-1165.02856183
Nuclear Repulsion	2417.52172259	Eh
Dispersion correction	-0.030729631	Eh

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