pefurazoate_CONF44_gas

Title:	pefurazoate_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435559
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_CONF44_gas
O	0.559184	-0.895460	1.121213
O	-3.260509	-0.028481	0.145625
O	-1.240709	-0.682955	2.448338
O	0.735839	0.739115	-1.948447
N	-0.284123	1.511466	-0.060847
N	2.051725	1.518127	-0.273046
N	3.668669	2.677449	0.679995
C	-0.283481	1.276518	1.385528
C	-1.305948	2.123044	2.131631
C	-1.575611	1.472795	-0.746895
C	-0.421031	-0.215977	1.711492
C	0.797241	1.198175	-0.835751
C	-1.096333	3.616120	1.926859
C	-2.266876	0.154501	-0.753392
C	0.694880	-2.300608	1.370349
C	0.288493	-3.115947	0.160952
C	-2.121773	-0.962047	-1.508193
C	1.163821	-2.869367	-1.066766
C	3.213653	0.815460	-0.486863
C	2.400035	2.642031	0.428163
C	-3.087767	-1.894987	-1.031229
C	-3.741707	-1.270093	-0.024559
C	4.187747	1.538406	0.123511
C	0.728885	-3.673920	-2.249534
C	0.441185	-3.166221	-3.441058
H	0.700424	1.556075	1.768207
H	-2.324012	1.831141	1.872325
H	-1.204943	1.887770	3.191989
H	-1.410041	1.796647	-1.772104
H	-2.223397	2.220571	-0.288263
H	-0.114074	3.933515	2.281568
H	-1.178088	3.911585	0.879970
H	-1.838475	4.186303	2.484186
H	0.106499	-2.584185	2.242905
H	1.750693	-2.454501	1.604010
H	-0.760115	-2.922640	-0.073217
H	0.350608	-4.170487	0.448690
H	-1.408395	-1.105477	-2.301933
H	2.199987	-3.127371	-0.815741
H	1.158288	-1.811299	-1.331888
H	3.228502	-0.112671	-1.030412
H	1.680141	3.404804	0.683174
H	-3.266508	-2.893518	-1.393633
H	-4.541378	-1.571532	0.630973
H	5.237789	1.305350	0.193872
H	0.651444	-4.748211	-2.101410
H	0.136203	-3.792741	-4.268229
H	0.515774	-2.102607	-3.635989

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	1.433500
O1	C11	1.330770
O2	C22	1.342429
O2	C14	1.352413
O3	C11	1.197031
O4	C12	1.205238
N5	C8	1.465333
N5	C10	1.462908
N5	C12	1.366739
N6	C19	1.374604
N6	C12	1.411643
N6	C20	1.369735
N7	C23	1.369867
N7	C20	1.293872
C8	C9	1.522733
C8	C11	1.533856
C8	H26	1.092092
C9	H27	1.090367
C9	H28	1.090832
C9	C13	1.521560
C10	H29	1.087818
C10	H30	1.090476
C10	C14	1.488553
C13	H31	1.091508
C13	H33	1.089264
C13	H32	1.090853
C14	C17	1.355529
C15	H35	1.092255
C15	C16	1.514123
C15	H34	1.089937
C16	C18	1.527839
C16	H37	1.094854
C16	H36	1.091687
C17	H38	1.076802
C17	C21	1.425137
C18	H39	1.096914
C18	H40	1.090792
C18	C24	1.495130
C19	C23	1.357964
C19	H41	1.075683
C20	H42	1.079398
C21	C22	1.353335
C21	H43	1.077195
C22	H44	1.077061
C23	H45	1.077893
C24	H46	1.087216
C24	C25	1.326748
C25	H47	1.081551
C25	H48	1.083899

Total SCF energy

	Value	Units
Total Energy	-1164.99659068	Eh
Nuclear Repulsion	2420.58266718	Eh
Electronic Energy	-3585.57925787	Eh
One Electron Energy	-6397.50746729	Eh
Two Electron Energy	2811.92820942	Eh
Potential Energy	-2325.07413063	Eh
Kinetic Energy	1160.07753995	Eh
Virial Ratio	2.00424028
Dispersion correction	-0.031363540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31489	1.54499	-0.76990
y	-7.07749	6.43185	-0.64564
z	-0.49949	0.74521	0.24573
μ [Debye]			2.62922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99659068	Eh
Final Single Point Energy	-1165.02795422
Nuclear Repulsion	2420.58266718	Eh
Dispersion correction	-0.031363540	Eh

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