pefurazoate_CONF1009_gas

Title:	pefurazoate_CONF1009_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435641
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_CONF1009_gas
O	0.141346	-0.952100	1.084617
O	-1.562441	-0.425573	-1.798558
O	-1.277101	-0.409177	2.725815
O	-0.134947	2.932792	-1.720022
N	-0.511705	1.609117	0.092149
N	1.668556	2.240662	-0.535331
N	3.705444	1.441292	-0.251444
C	-0.171418	1.346893	1.485680
C	-0.805688	2.344066	2.455236
C	-1.910942	1.431292	-0.280348
C	-0.521383	-0.096705	1.849488
C	0.275766	2.300521	-0.781674
C	-0.467447	3.786494	2.110222
C	-2.215893	0.044198	-0.718573
C	-0.135274	-2.347078	1.242273
C	0.631860	-3.092823	0.172826
C	-3.077827	-0.893172	-0.254915
C	0.290405	-4.574562	0.193581
C	2.536288	3.280978	-0.779890
C	2.444161	1.149523	-0.238457
C	-2.939850	-2.022418	-1.117620
C	-2.002938	-1.675856	-2.029820
C	3.777258	2.769315	-0.577073
C	0.973397	-5.402526	-0.849905
C	1.820993	-4.969845	-1.773830
H	0.910233	1.441366	1.594696
H	-1.887359	2.209565	2.510379
H	-0.435636	2.107138	3.454493
H	-2.153816	2.145614	-1.066633
H	-2.553796	1.670433	0.567897
H	0.610365	3.940836	2.031391
H	-0.917714	4.103091	1.169094
H	-0.836167	4.459033	2.883785
H	-1.209552	-2.515267	1.137552
H	0.159273	-2.671368	2.244276
H	1.706615	-2.953789	0.317938
H	0.380765	-2.672617	-0.804015
H	-3.723510	-0.796352	0.602373
H	-0.792734	-4.699727	0.077970
H	0.521795	-4.998361	1.177592
H	2.189858	4.258455	-1.065186
H	2.019647	0.175153	-0.055520
H	-3.468890	-2.959236	-1.064211
H	-1.570420	-2.193426	-2.870112
H	4.722940	3.281515	-0.649338
H	0.730311	-6.460396	-0.825691
H	2.262421	-5.650793	-2.488249
H	2.113853	-3.931573	-1.860778

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	C11	1.325118
O1	C15	1.430852
O2	C14	1.346867
O2	C22	1.345633
O3	C11	1.198623
O4	C12	1.203723
N5	C8	1.458247
N5	C10	1.458849
N5	C12	1.364447
N6	C20	1.371234
N6	C19	1.376599
N6	C12	1.415674
N7	C20	1.294655
N7	C23	1.369247
C8	C9	1.528624
C8	C11	1.529316
C8	H26	1.091228
C9	C13	1.521197
C9	H28	1.091599
C9	H27	1.091395
C10	C14	1.486293
C10	H29	1.089719
C10	H30	1.090857
C13	H33	1.089341
C13	H32	1.090273
C13	H31	1.091657
C14	C17	1.355202
C15	H34	1.092395
C15	H35	1.093587
C15	C16	1.512728
C16	H37	1.092630
C16	H36	1.093383
C16	C18	1.520715
C17	C21	1.427758
C17	H38	1.077601
C18	H40	1.096095
C18	C24	1.496952
C18	H39	1.096459
C19	C23	1.357549
C19	H41	1.075578
C20	H42	1.078460
C21	C22	1.352782
C21	H43	1.077202
C22	H44	1.077516
C23	H45	1.077908
C24	C25	1.326374
C24	H46	1.085710
C25	H48	1.082283
C25	H47	1.081177

Total SCF energy

	Value	Units
Total Energy	-1164.99816247	Eh
Nuclear Repulsion	2353.41283682	Eh
Electronic Energy	-3518.41099928	Eh
One Electron Energy	-6262.76546987	Eh
Two Electron Energy	2744.35447058	Eh
Potential Energy	-2325.07754048	Eh
Kinetic Energy	1160.07937801	Eh
Virial Ratio	2.00424004
Dispersion correction	-0.028644629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38359	0.38696	-0.99663
y	-11.88509	11.29485	-0.59023
z	6.37913	-5.76487	0.61426
μ [Debye]			3.33253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99816247	Eh
Final Single Point Energy	-1165.0268071
Nuclear Repulsion	2353.41283682	Eh
Dispersion correction	-0.028644629	Eh

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