pefurazoate_CONF99_gas

Title:	pefurazoate_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211082
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_CONF99_gas
O	-0.069532	-1.022258	0.386703
O	-3.733817	0.395841	-0.005420
O	-1.678109	-0.933540	1.943987
O	0.209910	1.201111	-2.182428
N	-0.588689	1.657637	-0.094988
N	1.714488	1.413030	-0.506350
N	3.846146	0.860705	-0.391752
C	-0.536358	1.098646	1.259002
C	-1.391091	1.865750	2.258509
C	-1.918783	1.864343	-0.667565
C	-0.865938	-0.397897	1.245892
C	0.395446	1.393602	-1.008015
C	-0.999115	3.331831	2.364362
C	-2.715784	0.621082	-0.865475
C	-0.229437	-2.430979	0.197846
C	0.992555	-2.942984	-0.532479
C	-2.631434	-0.402101	-1.752328
C	2.279167	-2.855707	0.291479
C	2.281143	2.234277	0.445680
C	2.719087	0.620342	-0.982117
C	-3.664393	-1.319102	-1.402387
C	-4.294647	-0.778272	-0.333614
C	3.589657	1.872180	0.494502
C	3.470669	-3.326415	-0.478488
C	4.161000	-4.427682	-0.216801
H	0.497695	1.163270	1.605786
H	-2.452610	1.760199	2.031836
H	-1.259993	1.384939	3.228782
H	-1.791750	2.377806	-1.618225
H	-2.467165	2.547238	-0.018362
H	-1.108457	3.863067	1.418143
H	-1.619753	3.842557	3.099546
H	0.038197	3.444049	2.685352
H	-1.141233	-2.604912	-0.378684
H	-0.344859	-2.927634	1.164230
H	1.104562	-2.406745	-1.479685
H	0.808600	-3.987230	-0.797866
H	-1.914994	-0.483929	-2.552269
H	2.165979	-3.450412	1.202446
H	2.448222	-1.822597	0.607690
H	1.726405	3.009325	0.945423
H	2.544051	-0.114716	-1.751536
H	-3.907620	-2.250320	-1.886216
H	-5.124281	-1.103499	0.271136
H	4.367607	2.293181	1.110880
H	3.771001	-2.705960	-1.318507
H	5.012111	-4.720358	-0.816194
H	3.906809	-5.076521	0.612905

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	1.430291
O1	C11	1.327515
O2	C14	1.351599
O2	C22	1.341933
O3	C11	1.197444
O4	C12	1.204459
N5	C8	1.465776
N5	C10	1.462779
N5	C12	1.368157
N6	C12	1.411353
N6	C19	1.379096
N6	C20	1.365257
N7	C23	1.369056
N7	C20	1.294823
C8	C11	1.532461
C8	C9	1.522508
C8	H26	1.092566
C9	C13	1.521264
C9	H28	1.090778
C9	H27	1.090571
C10	C14	1.489992
C10	H30	1.090199
C10	H29	1.087904
C13	H33	1.091624
C13	H31	1.090641
C13	H32	1.089279
C14	C17	1.356660
C15	C16	1.512874
C15	H34	1.092708
C15	H35	1.092651
C16	C18	1.530325
C16	H36	1.094211
C16	H37	1.093032
C17	C21	1.424905
C17	H38	1.076981
C18	C24	1.494688
C18	H39	1.093776
C18	H40	1.093565
C19	C23	1.358568
C19	H41	1.076186
C20	H42	1.078403
C21	C22	1.353511
C21	H43	1.077226
C22	H44	1.076934
C23	H45	1.078133
C24	C25	1.325830
C24	H46	1.086644
C25	H48	1.083521
C25	H47	1.081352

Total SCF energy

	Value	Units
Total Energy	-1164.99760455	Eh
Nuclear Repulsion	2392.64486958	Eh
Electronic Energy	-3557.64247413	Eh
One Electron Energy	-6341.56436708	Eh
Two Electron Energy	2783.92189295	Eh
Potential Energy	-2325.08391436	Eh
Kinetic Energy	1160.08630981	Eh
Virial Ratio	2.00423356
Dispersion correction	-0.030096527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98872	-5.99942	-1.01070
y	-7.05266	7.27885	0.22618
z	6.93164	-6.33005	0.60159
μ [Debye]			3.04442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99760455	Eh
Final Single Point Energy	-1165.02770107
Nuclear Repulsion	2392.64486958	Eh
Dispersion correction	-0.030096527	Eh

Report data

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