pefurazoate_CONF445_gas

Title:	pefurazoate_CONF445_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211189
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_CONF445_gas
O	0.467301	-0.937742	0.894334
O	-1.596974	-0.437078	-1.666100
O	-0.710188	-0.519966	2.747926
O	-0.249222	3.052551	-1.677251
N	-0.384637	1.630540	0.095654
N	1.693062	2.363906	-0.736441
N	3.768983	1.616262	-0.723139
C	0.114010	1.331373	1.432546
C	-0.459416	2.255797	2.507304
C	-1.811666	1.423231	-0.129624
C	-0.113935	-0.140735	1.779822
C	0.280327	2.389884	-0.823050
C	-0.236352	3.726909	2.190741
C	-2.131548	0.025861	-0.519849
C	0.308721	-2.349672	1.065472
C	1.009011	-3.034071	-0.088537
C	-2.900361	-0.932157	0.052759
C	0.885079	-4.559701	-0.026012
C	2.499767	3.439708	-1.031620
C	2.525661	1.285595	-0.579499
C	-2.827583	-2.068103	-0.808229
C	-2.018441	-1.704530	-1.828893
C	3.768562	2.958460	-0.994609
C	-0.517861	-5.057748	-0.188348
C	-0.955002	-5.749812	-1.232069
H	1.195088	1.481415	1.431321
H	-1.519678	2.058220	2.674407
H	0.030373	2.003229	3.449327
H	-2.144268	2.123730	-0.894858
H	-2.371844	1.662934	0.775256
H	-0.560117	4.348258	3.024906
H	0.818235	3.946409	2.012546
H	-0.795310	4.052020	1.312488
H	-0.756390	-2.586688	1.084980
H	0.739324	-2.657171	2.022900
H	2.068363	-2.764013	-0.081266
H	0.592498	-2.677256	-1.032926
H	-3.442826	-0.844684	0.979857
H	1.291428	-4.916654	0.926479
H	1.514223	-4.992105	-0.806560
H	2.098013	4.417359	-1.231012
H	2.149613	0.292224	-0.393571
H	-3.304261	-3.025219	-0.680138
H	-1.669049	-2.223338	-2.705963
H	4.686025	3.502259	-1.151592
H	-1.216141	-4.829260	0.611658
H	-1.980056	-6.087912	-1.301651
H	-0.301373	-6.014214	-2.054799

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	1.431077
O1	C11	1.325573
O2	C14	1.346838
O2	C22	1.345574
O3	C11	1.198565
O4	C12	1.203831
N5	C10	1.459500
N5	C8	1.457885
N5	C12	1.364843
N6	C12	1.415626
N6	C19	1.376682
N6	C20	1.371352
N7	C23	1.369376
N7	C20	1.294536
C8	C11	1.529595
C8	C9	1.529210
C8	H26	1.091441
C9	C13	1.521230
C9	H27	1.091382
C9	H28	1.091371
C10	C14	1.485679
C10	H30	1.090901
C10	H29	1.089452
C13	H32	1.091828
C13	H33	1.090623
C13	H31	1.089371
C14	C17	1.355268
C15	C16	1.513455
C15	H35	1.093912
C15	H34	1.091338
C16	C18	1.531932
C16	H36	1.093257
C16	H37	1.092095
C17	C21	1.427225
C17	H38	1.077697
C18	C24	1.497546
C18	H39	1.095342
C18	H40	1.091811
C19	C23	1.357501
C19	H41	1.075623
C20	H42	1.078317
C21	C22	1.352276
C21	H43	1.076894
C22	H44	1.077260
C23	H45	1.078007
C24	C25	1.326423
C24	H46	1.086191
C25	H48	1.083524
C25	H47	1.081614

Total SCF energy

	Value	Units
Total Energy	-1164.99725595	Eh
Nuclear Repulsion	2360.70360955	Eh
Electronic Energy	-3525.70086550	Eh
One Electron Energy	-6277.40986548	Eh
Two Electron Energy	2751.70899998	Eh
Potential Energy	-2325.07839230	Eh
Kinetic Energy	1160.08113635	Eh
Virial Ratio	2.00423774
Dispersion correction	-0.029444961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94099	2.19371	-0.74729
y	-12.96404	12.33378	-0.63026
z	7.28392	-6.63811	0.64582
μ [Debye]			2.97807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99725595	Eh
Final Single Point Energy	-1165.02670091
Nuclear Repulsion	2360.70360955	Eh
Dispersion correction	-0.029444961	Eh

Report data

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