pefurazoate_CONF71_gas

Title:	pefurazoate_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435519
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_CONF71_gas
O	-0.137578	-1.041022	0.149045
O	-3.725727	0.384590	0.023391
O	-1.605215	-1.105169	1.846309
O	0.121428	1.417840	-2.209174
N	-0.612162	1.655566	-0.065248
N	1.674151	1.361895	-0.568112
N	3.756889	0.636769	-0.570992
C	-0.538652	0.987766	1.235805
C	-1.361579	1.679439	2.314422
C	-1.954138	1.928614	-0.582525
C	-0.865957	-0.505237	1.120507
C	0.341084	1.464254	-1.026040
C	-0.960845	3.133092	2.516558
C	-2.767000	0.714148	-0.871484
C	-0.180768	-2.449833	-0.092435
C	1.202553	-2.892072	-0.523045
C	-2.738469	-0.204239	-1.869284
C	2.256380	-2.738914	0.575995
C	2.318598	2.017803	0.459232
C	2.604994	0.557142	-1.157800
C	-3.744264	-1.164052	-1.557285
C	-4.304253	-0.751508	-0.396193
C	3.595569	1.553327	0.433033
C	3.632088	-3.066409	0.089917
C	4.312253	-4.155813	0.420077
H	0.501590	1.017775	1.568657
H	-2.429929	1.592386	2.114674
H	-1.201291	1.127796	3.241551
H	-1.845277	2.523113	-1.486613
H	-2.478251	2.554791	0.139733
H	-1.116446	3.739528	1.623590
H	-1.542067	3.581824	3.321223
H	0.091810	3.221609	2.792163
H	-0.921170	-2.636250	-0.873726
H	-0.501117	-2.977603	0.807673
H	1.502871	-2.341600	-1.419066
H	1.143247	-3.941838	-0.821593
H	-2.074055	-0.192125	-2.716754
H	1.992685	-3.381761	1.420712
H	2.253873	-1.710156	0.946900
H	1.838087	2.771869	1.058206
H	2.360617	-0.066214	-2.002626
H	-4.016774	-2.038125	-2.124738
H	-5.092218	-1.148812	0.221072
H	4.413495	1.837787	1.075055
H	4.082447	-2.340059	-0.580557
H	5.303984	-4.344527	0.032377
H	3.908934	-4.898441	1.098522

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	1.430009
O1	C11	1.327155
O2	C14	1.352245
O2	C22	1.342185
O3	C11	1.197167
O4	C12	1.204246
N5	C8	1.464274
N5	C10	1.463909
N5	C12	1.366894
N6	C20	1.364488
N6	C12	1.413238
N6	C19	1.378754
N7	C23	1.369003
N7	C20	1.295201
C8	C9	1.522838
C8	C11	1.532801
C8	H26	1.092609
C9	C13	1.521366
C9	H28	1.090674
C9	H27	1.090344
C10	C14	1.489688
C10	H29	1.087499
C10	H30	1.090160
C13	H31	1.090582
C13	H32	1.089342
C13	H33	1.091731
C14	C17	1.356412
C15	H35	1.091494
C15	H34	1.092411
C15	C16	1.514786
C16	H36	1.093647
C16	H37	1.093004
C16	C18	1.530326
C17	H38	1.076939
C17	C21	1.424854
C18	C24	1.495359
C18	H40	1.093581
C18	H39	1.093771
C19	C23	1.359073
C19	H41	1.076232
C20	H42	1.077972
C21	C22	1.353482
C21	H43	1.077157
C22	H44	1.076919
C23	H45	1.078013
C24	C25	1.326058
C24	H46	1.086252
C25	H48	1.083721
C25	H47	1.081413

Total SCF energy

	Value	Units
Total Energy	-1164.99700492	Eh
Nuclear Repulsion	2401.07867089	Eh
Electronic Energy	-3566.07567580	Eh
One Electron Energy	-6358.47204233	Eh
Two Electron Energy	2792.39636652	Eh
Potential Energy	-2325.08432746	Eh
Kinetic Energy	1160.08732254	Eh
Virial Ratio	2.00423217
Dispersion correction	-0.030471143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84388	-6.79475	-0.95087
y	-6.96079	7.20285	0.24206
z	8.67550	-8.05861	0.61689
μ [Debye]			2.94596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99700492	Eh
Final Single Point Energy	-1165.02747606
Nuclear Repulsion	2401.07867089	Eh
Dispersion correction	-0.030471143	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License