pefurazoate_CONF949_gas

Title:	pefurazoate_CONF949_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435497
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_CONF949_gas
O	0.215062	-0.637366	0.800725
O	-2.019541	-0.658618	-1.523616
O	-0.830394	-0.280819	2.747336
O	0.422943	1.136971	-2.130312
N	-0.472830	1.781058	-0.135741
N	1.847479	1.847163	-0.515988
N	4.026828	1.629102	-0.265217
C	-0.324100	1.594207	1.304601
C	-1.288836	2.443231	2.126438
C	-1.816438	1.624260	-0.690020
C	-0.379312	0.118889	1.711356
C	0.553751	1.539532	-1.006423
C	-1.169997	3.930426	1.831138
C	-2.385711	0.252179	-0.601099
C	0.248903	-2.050351	1.014884
C	0.887540	-2.684251	-0.201596
C	-3.244619	-0.313344	0.284405
C	0.873379	-4.209248	-0.100441
C	2.275392	2.960782	0.174653
C	2.957062	1.094010	-0.764050
C	-3.409756	-1.668847	-0.124777
C	-2.640090	-1.812583	-1.228728
C	3.618171	2.799185	0.312544
C	1.497643	-4.855686	-1.295074
C	0.872802	-5.675760	-2.128608
H	0.683729	1.916263	1.580612
H	-2.319169	2.106660	1.993526
H	-1.064896	2.260411	3.177122
H	-1.794749	1.959428	-1.725998
H	-2.483504	2.301887	-0.157919
H	-0.166153	4.298473	2.049660
H	-1.387475	4.169882	0.789690
H	-1.862393	4.499973	2.449859
H	-0.769530	-2.418961	1.159855
H	0.816650	-2.274314	1.922398
H	1.917155	-2.329420	-0.305413
H	0.355126	-2.370863	-1.102091
H	-3.703238	0.171331	1.130824
H	-0.154627	-4.563862	0.016244
H	1.412377	-4.517555	0.802259
H	1.611022	3.761557	0.450174
H	2.898811	0.161102	-1.302166
H	-4.021403	-2.424727	0.338325
H	-2.452551	-2.642403	-1.890302
H	4.316417	3.468774	0.788803
H	2.539086	-4.608263	-1.482033
H	1.373967	-6.105701	-2.984837
H	-0.165197	-5.951746	-1.985927

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	1.429523
O1	C11	1.324557
O2	C14	1.347097
O2	C22	1.343010
O3	C11	1.198539
O4	C12	1.200955
N5	C8	1.460007
N5	C10	1.461880
N5	C12	1.367586
N6	C20	1.363799
N6	C12	1.417355
N6	C19	1.378493
N7	C23	1.367444
N7	C20	1.295977
C8	C9	1.525442
C8	C11	1.531359
C8	H26	1.093445
C9	C13	1.520879
C9	H28	1.089729
C9	H27	1.092031
C10	H29	1.089063
C10	H30	1.089627
C10	C14	1.488148
C13	H31	1.091290
C13	H33	1.089317
C13	H32	1.090527
C14	C17	1.357076
C15	H35	1.093653
C15	C16	1.513113
C15	H34	1.092747
C16	H36	1.093979
C16	C18	1.528414
C16	H37	1.092048
C17	H38	1.077806
C17	C21	1.425513
C18	H39	1.093692
C18	H40	1.095646
C18	C24	1.494903
C19	C23	1.359479
C19	H41	1.076355
C20	H42	1.078554
C21	C22	1.353423
C21	H43	1.077001
C22	H44	1.077707
C23	H45	1.078295
C24	H46	1.086635
C24	C25	1.325793
C25	H47	1.081269
C25	H48	1.083498

Total SCF energy

	Value	Units
Total Energy	-1164.99604375	Eh
Nuclear Repulsion	2375.16094762	Eh
Electronic Energy	-3540.15699137	Eh
One Electron Energy	-6306.40727192	Eh
Two Electron Energy	2766.25028055	Eh
Potential Energy	-2325.08473450	Eh
Kinetic Energy	1160.08869076	Eh
Virial Ratio	2.00423015
Dispersion correction	-0.029094289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23120	2.85136	-1.37984
y	-8.44367	8.59128	0.14760
z	5.43699	-4.78862	0.64837
μ [Debye]			3.89328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99604375	Eh
Final Single Point Energy	-1165.02513803
Nuclear Repulsion	2375.16094762	Eh
Dispersion correction	-0.029094289	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License