pefurazoate_CONF514_gas

Title:	pefurazoate_CONF514_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435542
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_CONF514_gas
O	0.263888	-0.882926	1.115558
O	-1.538890	-0.457111	-1.744343
O	-1.106262	-0.340501	2.797423
O	-0.164145	2.918036	-1.764294
N	-0.470040	1.633659	0.089169
N	1.680569	2.298913	-0.602738
N	3.741245	1.553806	-0.343829
C	-0.093206	1.415898	1.480897
C	-0.736350	2.417254	2.440424
C	-1.873839	1.418347	-0.245343
C	-0.391292	-0.027878	1.887402
C	0.281717	2.320256	-0.819441
C	-0.455643	3.860332	2.049528
C	-2.162557	0.017313	-0.649023
C	0.018147	-2.279669	1.302838
C	0.729458	-3.028152	0.197171
C	-2.987841	-0.929453	-0.139836
C	0.364638	-4.512121	0.215966
C	2.518327	3.351802	-0.893550
C	2.487789	1.233622	-0.295593
C	-2.858029	-2.069548	-0.989293
C	-1.961602	-1.719439	-1.940041
C	3.774967	2.874120	-0.704897
C	1.051181	-5.269721	-0.874667
C	0.434262	-5.890915	-1.870310
H	0.987218	1.545157	1.564565
H	-1.811364	2.248881	2.526888
H	-0.334353	2.218705	3.435743
H	-2.151722	2.111778	-1.038670
H	-2.499935	1.660796	0.614321
H	-0.940410	4.136886	1.112665
H	-0.826563	4.540604	2.815249
H	0.614001	4.048240	1.937664
H	-1.057644	-2.465115	1.262971
H	0.374593	-2.589835	2.289103
H	1.812106	-2.905717	0.293901
H	0.445914	-2.604048	-0.768150
H	-3.605168	-0.831305	0.738028
H	-0.718914	-4.622633	0.116301
H	0.635300	-4.943450	1.186018
H	2.143288	4.313491	-1.195863
H	2.090100	0.254754	-0.079548
H	-3.366070	-3.015430	-0.901970
H	-1.547657	-2.241985	-2.786591
H	4.706575	3.405820	-0.811459
H	2.136968	-5.283875	-0.836681
H	0.983166	-6.415145	-2.640437
H	-0.646097	-5.904313	-1.951278

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	1.430508
O1	C11	1.325183
O2	C14	1.346761
O2	C22	1.345532
O3	C11	1.198772
O4	C12	1.203695
N5	C8	1.458194
N5	C10	1.459078
N5	C12	1.364597
N6	C20	1.371418
N6	C19	1.376585
N6	C12	1.415699
N7	C20	1.294603
N7	C23	1.369210
C8	H26	1.091341
C8	C9	1.528738
C8	C11	1.529245
C9	C13	1.521207
C9	H28	1.091642
C9	H27	1.091550
C10	C14	1.486342
C10	H29	1.089694
C10	H30	1.090779
C13	H31	1.090501
C13	H32	1.089349
C13	H33	1.091770
C14	C17	1.355260
C15	C16	1.512842
C15	H35	1.093607
C15	H34	1.092385
C16	H36	1.093834
C16	C18	1.528271
C16	H37	1.091836
C17	H38	1.077669
C17	C21	1.427671
C18	H40	1.095584
C18	C24	1.494918
C18	H39	1.093723
C19	C23	1.357540
C19	H41	1.075590
C20	H42	1.078432
C21	C22	1.352804
C21	H43	1.077230
C22	H44	1.077521
C23	H45	1.077940
C24	H46	1.086543
C24	C25	1.325811
C25	H47	1.081299
C25	H48	1.083472

Total SCF energy

	Value	Units
Total Energy	-1164.99829915	Eh
Nuclear Repulsion	2347.77716093	Eh
Electronic Energy	-3512.77546008	Eh
One Electron Energy	-6251.46661237	Eh
Two Electron Energy	2738.69115230	Eh
Potential Energy	-2325.07995182	Eh
Kinetic Energy	1160.08165268	Eh
Virial Ratio	2.00423819
Dispersion correction	-0.028710804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65966	1.77046	-0.88920
y	-12.54686	12.02727	-0.51959
z	6.25628	-5.63792	0.61836
μ [Debye]			3.05335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99829915	Eh
Final Single Point Energy	-1165.02700995
Nuclear Repulsion	2347.77716093	Eh
Dispersion correction	-0.028710804	Eh

Report data

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