pefurazoate_CONF97_gas

Title:	pefurazoate_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435495
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_CONF97_gas
O	0.420578	-0.717554	0.906708
O	-3.327929	0.048658	0.063110
O	-1.263435	-0.395145	2.342749
O	0.613761	0.780880	-2.193505
N	-0.382208	1.637587	-0.329608
N	1.949602	1.659115	-0.586798
N	4.119902	1.505685	-0.230904
C	-0.337430	1.494200	1.127183
C	-1.328258	2.407424	1.841994
C	-1.691403	1.511991	-0.968596
C	-0.484956	0.023543	1.533631
C	0.687340	1.299865	-1.108422
C	-0.964565	2.631710	3.304093
C	-2.329632	0.172691	-0.840236
C	0.455508	-2.118609	1.204940
C	1.604758	-2.734527	0.435138
C	-2.109560	-1.020692	-1.445786
C	1.417448	-2.790320	-1.084382
C	2.315600	2.798574	0.099381
C	3.090119	0.930461	-0.765278
C	-3.033320	-1.937937	-0.865401
C	-3.739752	-1.228287	0.045396
C	3.653490	2.676993	0.301512
C	0.370363	-3.770265	-1.509341
C	0.583276	-4.812903	-2.301096
H	0.662804	1.783488	1.457575
H	-1.324636	3.370008	1.323280
H	-2.342011	2.011011	1.776041
H	-1.569176	1.760627	-2.020577
H	-2.348732	2.270319	-0.542717
H	0.034450	3.059962	3.404936
H	-1.664934	3.326265	3.766531
H	-0.996970	1.706413	3.875213
H	-0.505895	-2.568091	0.945232
H	0.600579	-2.255750	2.278888
H	1.749050	-3.749584	0.814187
H	2.520488	-2.187164	0.674801
H	-1.378448	-1.215310	-2.212917
H	2.369648	-3.058887	-1.547780
H	1.161635	-1.796294	-1.462763
H	1.618639	3.586556	0.327994
H	3.083975	-0.015674	-1.283029
H	-3.161207	-2.981003	-1.103247
H	-4.535730	-1.488707	0.722507
H	4.311309	3.375705	0.793098
H	-0.634047	-3.602608	-1.131149
H	-0.213315	-5.492097	-2.573078
H	1.562630	-5.027483	-2.711449

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	1.432870
O1	C11	1.327497
O2	C14	1.352041
O2	C22	1.341827
O3	C11	1.198333
O4	C12	1.205058
N5	C8	1.464515
N5	C10	1.462215
N5	C12	1.365482
N6	C20	1.365127
N6	C12	1.412253
N6	C19	1.379552
N7	C23	1.368565
N7	C20	1.294948
C8	C9	1.525344
C8	C11	1.532904
C8	H26	1.092389
C9	H27	1.093456
C9	C13	1.523256
C9	H28	1.090499
C10	C14	1.489140
C10	H29	1.087853
C10	H30	1.090191
C13	H31	1.091604
C13	H33	1.087843
C13	H32	1.089391
C14	C17	1.356203
C15	C16	1.514175
C15	H35	1.092345
C15	H34	1.092602
C16	C18	1.532038
C16	H37	1.093438
C16	H36	1.093087
C17	H38	1.077446
C17	C21	1.425313
C18	H40	1.093938
C18	H39	1.092497
C18	C24	1.495750
C19	C23	1.358524
C19	H41	1.076538
C20	H42	1.078552
C21	C22	1.353588
C21	H43	1.077456
C22	H44	1.076977
C23	H45	1.078231
C24	C25	1.326387
C24	H46	1.086268
C25	H48	1.083314
C25	H47	1.081590

Total SCF energy

	Value	Units
Total Energy	-1164.99665417	Eh
Nuclear Repulsion	2413.59140951	Eh
Electronic Energy	-3578.58806368	Eh
One Electron Energy	-6383.40224098	Eh
Two Electron Energy	2804.81417729	Eh
Potential Energy	-2325.07388901	Eh
Kinetic Energy	1160.07723484	Eh
Virial Ratio	2.00424060
Dispersion correction	-0.030911053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93637	-0.04864	-0.98502
y	-8.58750	8.77850	0.19099
z	5.51975	-4.96198	0.55777
μ [Debye]			2.91791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99665417	Eh
Final Single Point Energy	-1165.02756522
Nuclear Repulsion	2413.59140951	Eh
Dispersion correction	-0.030911053	Eh

Report data

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