pefurazoate_CONF915_gas

Title:	pefurazoate_CONF915_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211091
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_CONF915_gas
O	0.339524	-0.835527	0.774452
O	-1.761936	-0.393887	-1.940647
O	-0.965067	-0.251853	2.494028
O	-0.444304	2.953586	-2.106981
N	-0.527862	1.679149	-0.224112
N	1.525119	2.332668	-1.177198
N	3.568832	3.081611	-1.539021
C	0.023226	1.471134	1.110753
C	-0.465685	2.510147	2.120398
C	-1.960447	1.455740	-0.387498
C	-0.272877	0.039073	1.559133
C	0.110470	2.356451	-1.220902
C	0.365883	2.524779	3.396018
C	-2.278690	0.058054	-0.782029
C	0.100357	-2.228521	1.004363
C	0.773273	-2.997714	-0.111509
C	-3.042748	-0.903599	-0.209489
C	0.478638	-4.495749	-0.017183
C	2.380110	1.277722	-0.925952
C	2.310477	3.383487	-1.563878
C	-2.989142	-2.029119	-1.086027
C	-2.192804	-1.656624	-2.114139
C	3.625292	1.769365	-1.154267
C	1.035199	-5.125912	1.220345
C	0.319541	-5.724934	2.162584
H	1.108430	1.566720	1.050223
H	-0.401096	3.488795	1.638683
H	-1.515228	2.349568	2.372001
H	-2.340379	2.160230	-1.127148
H	-2.479364	1.674777	0.546141
H	0.284844	1.589181	3.946030
H	1.420567	2.703590	3.179471
H	0.031426	3.322167	4.058586
H	-0.975355	-2.419086	1.006207
H	0.490441	-2.514177	1.983868
H	1.854144	-2.829320	-0.086784
H	0.414599	-2.622199	-1.072583
H	-3.570702	-0.824535	0.726613
H	0.909577	-4.986075	-0.894895
H	-0.601113	-4.662304	-0.069588
H	2.028258	0.298380	-0.653692
H	1.888218	4.337313	-1.837810
H	-3.480389	-2.980158	-0.965038
H	-1.865821	-2.159016	-3.009439
H	4.563799	1.244817	-1.072037
H	2.114420	-5.067331	1.337858
H	0.783056	-6.160371	3.037145
H	-0.758507	-5.807516	2.094056

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	1.431954
O1	C11	1.325022
O2	C14	1.346730
O2	C22	1.345456
O3	C11	1.199080
O4	C12	1.203944
N5	C10	1.459077
N5	C8	1.459052
N5	C12	1.363743
N6	C12	1.415524
N6	C19	1.380958
N6	C20	1.367673
N7	C23	1.368654
N7	C20	1.294297
C8	C11	1.529549
C8	C9	1.529041
C8	H26	1.091086
C9	C13	1.522802
C9	H27	1.092691
C9	H28	1.091160
C10	C14	1.486761
C10	H30	1.090382
C10	H29	1.089833
C13	H32	1.091432
C13	H33	1.089351
C13	H31	1.088313
C14	C17	1.355125
C15	C16	1.513157
C15	H34	1.092463
C15	H35	1.092335
C16	C18	1.529646
C16	H36	1.094189
C16	H37	1.092393
C17	C21	1.427581
C17	H38	1.077624
C18	C24	1.496109
C18	H39	1.093849
C18	H40	1.093777
C19	C23	1.358057
C19	H41	1.075656
C20	H42	1.078483
C21	C22	1.352746
C21	H43	1.077236
C22	H44	1.077440
C23	H45	1.078289
C24	C25	1.326201
C24	H46	1.087179
C25	H48	1.083376
C25	H47	1.081346

Total SCF energy

	Value	Units
Total Energy	-1164.99771756	Eh
Nuclear Repulsion	2338.98328198	Eh
Electronic Energy	-3503.98099955	Eh
One Electron Energy	-6233.85003666	Eh
Two Electron Energy	2729.86903712	Eh
Potential Energy	-2325.08065688	Eh
Kinetic Energy	1160.08293931	Eh
Virial Ratio	2.00423657
Dispersion correction	-0.027850863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00522	-0.74965	-0.75487
y	-17.39195	15.90029	-1.49166
z	15.24034	-14.36671	0.87363
μ [Debye]			4.79459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99771756	Eh
Final Single Point Energy	-1165.02556843
Nuclear Repulsion	2338.98328198	Eh
Dispersion correction	-0.027850863	Eh

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