pefurazoate_CONF69_gas

Title:	pefurazoate_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211130
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_CONF69_gas
O	0.042960	-1.065510	0.232479
O	-3.642795	0.401465	0.011412
O	-1.513707	-0.893015	1.831057
O	0.206188	1.100792	-2.416818
N	-0.476316	1.616313	-0.299914
N	1.799082	1.467641	-0.846600
N	3.628485	2.275402	0.087461
C	-0.335056	1.091011	1.061721
C	-1.097170	1.915596	2.092711
C	-1.840834	1.815038	-0.786779
C	-0.703469	-0.396572	1.101405
C	0.456135	1.350606	-1.265799
C	-0.603033	1.674736	3.512946
C	-2.658769	0.574590	-0.898364
C	-0.194600	-2.468968	0.086450
C	0.799773	-3.001009	-0.920732
C	-2.624652	-0.486111	-1.743308
C	2.262133	-2.866538	-0.485362
C	2.857138	0.795692	-1.412794
C	2.338464	2.360695	0.042074
C	-3.653733	-1.372236	-1.311690
C	-4.230749	-0.777679	-0.241344
C	3.965894	1.295352	-0.808881
C	2.558170	-3.602320	0.782099
C	2.961637	-3.035223	1.911308
H	0.722947	1.133937	1.327448
H	-0.960270	2.970849	1.841131
H	-2.166852	1.709012	2.040055
H	-1.776553	2.305698	-1.755907
H	-2.338829	2.515852	-0.116368
H	-0.757737	0.644205	3.825781
H	0.459470	1.904976	3.610620
H	-1.140063	2.312567	4.213950
H	-1.220499	-2.625036	-0.254700
H	-0.080791	-2.963438	1.053797
H	0.653123	-2.499102	-1.880853
H	0.561113	-4.055631	-1.087608
H	-1.944173	-0.611985	-2.568726
H	2.527155	-1.813381	-0.372561
H	2.894395	-3.259606	-1.287472
H	2.717295	0.046488	-2.171652
H	1.730925	3.064604	0.590431
H	-3.928920	-2.319821	-1.743913
H	-5.037669	-1.065383	0.411334
H	4.992435	1.008992	-0.970420
H	2.412609	-4.679632	0.757244
H	3.155933	-3.616215	2.802572
H	3.116932	-1.965542	1.984602

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	1.430893
O1	C11	1.326524
O2	C14	1.351285
O2	C22	1.341624
O3	C11	1.198054
O4	C12	1.204045
N5	C8	1.466270
N5	C10	1.462340
N5	C12	1.368576
N6	C12	1.411712
N6	C19	1.375345
N6	C20	1.370482
N7	C23	1.370318
N7	C20	1.293634
C8	C11	1.533038
C8	C9	1.524368
C8	H26	1.091707
C9	C13	1.522909
C9	H27	1.093432
C9	H28	1.090720
C10	C14	1.490027
C10	H30	1.090225
C10	H29	1.088158
C13	H32	1.091542
C13	H33	1.089328
C13	H31	1.088023
C14	C17	1.356533
C15	C16	1.512039
C15	H35	1.092343
C15	H34	1.092341
C16	C18	1.531707
C16	H37	1.094090
C16	H36	1.093275
C17	C21	1.424963
C17	H38	1.077131
C18	C24	1.495149
C18	H40	1.094367
C18	H39	1.091834
C19	C23	1.357833
C19	H41	1.075513
C20	H42	1.079485
C21	C22	1.353546
C21	H43	1.077247
C22	H44	1.076978
C23	H45	1.077907
C24	C25	1.326461
C24	H46	1.087385
C25	H48	1.083377
C25	H47	1.081506

Total SCF energy

	Value	Units
Total Energy	-1164.99744897	Eh
Nuclear Repulsion	2409.04902290	Eh
Electronic Energy	-3574.04647187	Eh
One Electron Energy	-6374.48790815	Eh
Two Electron Energy	2800.44143627	Eh
Potential Energy	-2325.08141924	Eh
Kinetic Energy	1160.08397027	Eh
Virial Ratio	2.00423545
Dispersion correction	-0.030136817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35315	-5.11442	-0.76127
y	-10.73561	10.08062	-0.65498
z	9.69062	-9.67364	0.01698
μ [Debye]			2.55298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99744897	Eh
Final Single Point Energy	-1165.02758579
Nuclear Repulsion	2409.0490229	Eh
Dispersion correction	-0.030136817	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License