pefurazoate_CONF351_gas

Title:	pefurazoate_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211216
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_CONF351_gas
O	-0.490026	-1.883847	0.993103
O	-2.765037	0.586913	-1.743222
O	-0.278693	-0.882330	-0.993852
O	-0.214448	2.488287	-1.916004
N	-0.500999	1.598637	0.168216
N	1.615776	1.666755	-0.838482
N	3.584601	0.859127	-1.405164
C	-0.107190	0.459233	0.984939
C	-0.667591	0.507687	2.403332
C	-1.929627	1.906871	0.119899
C	-0.335709	-0.834700	0.205153
C	0.222354	1.946172	-0.939667
C	-0.247223	1.768895	3.144395
C	-2.766806	0.800519	-0.415774
C	-0.517412	-3.176618	0.383863
C	0.833582	-3.642479	-0.133269
C	-3.529501	-0.140230	0.198613
C	1.986616	-3.511203	0.866875
C	2.494113	2.059462	0.144932
C	2.335713	0.956895	-1.748640
C	-4.017593	-0.995743	-0.831603
C	-3.510949	-0.500330	-1.984668
C	3.699888	1.553492	-0.233689
C	2.571891	-2.135759	0.963384
C	2.742308	-1.453505	2.089023
H	0.979068	0.483217	1.108770
H	-1.753423	0.399085	2.414631
H	-0.279867	-0.361574	2.933765
H	-2.059815	2.812891	-0.469673
H	-2.269113	2.135922	1.129992
H	-0.611419	2.678383	2.665889
H	-0.626637	1.760169	4.165655
H	0.840089	1.843258	3.201700
H	-1.262874	-3.196061	-0.414498
H	-0.858539	-3.835571	1.182821
H	1.085621	-3.129655	-1.062770
H	0.706309	-4.696317	-0.396668
H	-3.722439	-0.219031	1.256116
H	2.784870	-4.186001	0.541696
H	1.678897	-3.861822	1.856560
H	2.193174	2.677257	0.974021
H	1.874298	0.521291	-2.620431
H	-4.660008	-1.853674	-0.725931
H	-3.603474	-0.801989	-3.014621
H	4.648233	1.661523	0.268423
H	2.911841	-1.692886	0.029749
H	3.216044	-0.480721	2.088936
H	2.427072	-1.846247	3.048787

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	1.429399
O1	C11	1.321131
O2	C14	1.344526
O2	C22	1.340440
O3	C11	1.201304
O4	C12	1.199132
N5	C10	1.462300
N5	C8	1.456147
N5	C12	1.368000
N6	C12	1.424759
N6	C19	1.375790
N6	C20	1.360367
N7	C23	1.366670
N7	C20	1.298944
C8	C11	1.527923
C8	C9	1.525856
C8	H26	1.093556
C9	C13	1.522015
C9	H27	1.091308
C9	H28	1.089635
C10	C14	1.487222
C10	H30	1.089955
C10	H29	1.088768
C13	H33	1.091357
C13	H31	1.090310
C13	H32	1.089497
C14	C17	1.358007
C15	C16	1.519749
C15	H34	1.092461
C15	H35	1.090376
C16	C18	1.531995
C16	H37	1.093687
C16	H36	1.091093
C17	C21	1.425300
C17	H38	1.077844
C18	C24	1.497901
C18	H39	1.094670
C18	H40	1.094121
C19	C23	1.361342
C19	H41	1.076858
C20	H42	1.078274
C21	C22	1.353396
C21	H43	1.076991
C22	H44	1.077201
C23	H45	1.078492
C24	C25	1.327244
C24	H46	1.087831
C25	H48	1.083867
C25	H47	1.082005

Total SCF energy

	Value	Units
Total Energy	-1164.99282334	Eh
Nuclear Repulsion	2448.33242801	Eh
Electronic Energy	-3613.32525135	Eh
One Electron Energy	-6453.50811737	Eh
Two Electron Energy	2840.18286602	Eh
Potential Energy	-2325.08496872	Eh
Kinetic Energy	1160.09214538	Eh
Virial Ratio	2.00422439
Dispersion correction	-0.032384917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.34596	-4.54366	-1.19770
y	-12.10751	11.00037	-1.10714
z	19.14169	-17.16337	1.97832
μ [Debye]			6.51711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99282334	Eh
Final Single Point Energy	-1165.02520826
Nuclear Repulsion	2448.33242801	Eh
Dispersion correction	-0.032384917	Eh

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