pefurazoate_CONF151_gas

Title:	pefurazoate_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211289
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_CONF151_gas
O	-0.183167	-2.296660	-0.684041
O	-2.320837	2.254857	1.280945
O	-0.976164	-2.242233	-2.784369
O	1.147881	0.141995	-1.730937
N	-0.616511	0.306690	-0.324476
N	1.433499	1.371995	0.151799
N	2.084371	3.066483	1.406642
C	-1.435126	-0.396635	-1.305773
C	-1.811696	0.451948	-2.518532
C	-1.045076	0.192600	1.067615
C	-0.823018	-1.736587	-1.711426
C	0.663328	0.558431	-0.707282
C	-2.504631	1.750204	-2.134623
C	-2.316285	0.907703	1.342683
C	0.586066	-3.482650	-0.899416
C	2.042170	-3.217810	-0.573279
C	-3.559374	0.460126	1.644140
C	2.293001	-2.841750	0.886997
C	2.802956	1.272706	0.266157
C	1.065390	2.492942	0.853142
C	-4.383844	1.617045	1.774491
C	-3.574143	2.673310	1.539857
C	3.172694	2.310766	1.058429
C	3.750865	-2.752721	1.209255
C	4.349911	-1.713421	1.775218
H	-2.372439	-0.636025	-0.789286
H	-0.931327	0.652195	-3.128482
H	-2.477442	-0.148573	-3.139286
H	-0.251224	0.540060	1.727386
H	-1.196119	-0.863178	1.308556
H	-2.833884	2.279054	-3.028558
H	-3.386480	1.572200	-1.515499
H	-1.845213	2.421373	-1.585688
H	0.473921	-3.824819	-1.928013
H	0.175592	-4.252520	-0.240676
H	2.430099	-2.441520	-1.236821
H	2.595410	-4.131980	-0.811127
H	-3.854020	-0.570075	1.762204
H	1.834088	-3.602798	1.529548
H	1.803552	-1.895828	1.130736
H	3.361206	0.485110	-0.209090
H	0.046815	2.844224	0.890917
H	-5.433824	1.653167	2.010608
H	-3.739785	3.737550	1.526173
H	4.165137	2.562097	1.396031
H	4.346891	-3.626067	0.956050
H	5.410523	-1.718662	1.987237
H	3.804928	-0.818602	2.051353

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	1.429922
O1	C11	1.333646
O2	C14	1.348576
O2	C22	1.346445
O3	C11	1.195967
O4	C12	1.206681
N5	C10	1.461028
N5	C8	1.458678
N5	C12	1.359376
N6	C12	1.411761
N6	C19	1.377806
N6	C20	1.372555
N7	C23	1.369966
N7	C20	1.293690
C8	C11	1.527973
C8	C9	1.527312
C8	H26	1.096641
C9	C13	1.520860
C9	H28	1.090495
C9	H27	1.089581
C10	C14	1.484253
C10	H30	1.093405
C10	H29	1.089141
C13	H32	1.092089
C13	H31	1.089592
C13	H33	1.089325
C14	C17	1.355165
C15	C16	1.515501
C15	H35	1.093219
C15	H34	1.089802
C16	C18	1.528641
C16	H37	1.094693
C16	H36	1.092430
C17	C21	1.426606
C17	H38	1.077993
C18	C24	1.495708
C18	H39	1.096662
C18	H40	1.092583
C19	C23	1.357192
C19	H41	1.076016
C20	H42	1.078110
C21	C22	1.351431
C21	H43	1.076807
C22	H44	1.077140
C23	H45	1.078001
C24	C25	1.326392
C24	H46	1.087241
C25	H48	1.083493
C25	H47	1.081609

Total SCF energy

	Value	Units
Total Energy	-1165.00021153	Eh
Nuclear Repulsion	2357.73710551	Eh
Electronic Energy	-3522.73731703	Eh
One Electron Energy	-6271.60998863	Eh
Two Electron Energy	2748.87267160	Eh
Potential Energy	-2325.07831616	Eh
Kinetic Energy	1160.07810463	Eh
Virial Ratio	2.00424291
Dispersion correction	-0.029068645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18088	-3.34544	-1.16456
y	-9.48972	8.66768	-0.82204
z	0.69027	0.25983	0.95010
μ [Debye]			4.35431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00021153	Eh
Final Single Point Energy	-1165.02928017
Nuclear Repulsion	2357.73710551	Eh
Dispersion correction	-0.029068645	Eh

Report data

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