pefurazoate_CONF248_gas

Title:	pefurazoate_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435584
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_CONF248_gas
O	0.255047	-0.587531	0.795382
O	-3.477596	0.171779	-0.019371
O	-1.414681	-0.286799	2.254550
O	0.464871	0.847310	-2.233380
N	-0.517915	1.766921	-0.389691
N	1.811238	1.762520	-0.656197
N	3.984815	1.628076	-0.314389
C	-0.472112	1.618846	1.068336
C	-1.458561	2.532150	1.787882
C	-1.827692	1.638721	-1.026822
C	-0.633011	0.144671	1.455809
C	0.546817	1.395194	-1.164272
C	-1.099305	2.737968	3.253627
C	-2.464823	0.296937	-0.905904
C	0.189027	-2.009472	0.917379
C	1.125077	-2.597933	-0.115636
C	-2.233588	-0.897167	-1.506552
C	1.083126	-4.125855	-0.105595
C	2.176252	2.918184	0.002926
C	2.954235	1.035616	-0.827783
C	-3.163241	-1.816322	-0.938995
C	-3.885886	-1.106280	-0.041142
C	3.516229	2.808422	0.196560
C	1.946469	-4.712243	-1.176269
C	3.002878	-5.485035	-0.966295
H	0.530719	1.900457	1.398459
H	-1.447451	3.499489	1.278279
H	-2.474556	2.142441	1.714707
H	-1.707941	1.894190	-2.077672
H	-2.486691	2.393048	-0.596544
H	-1.134184	1.805212	3.812554
H	-0.100422	3.164023	3.363286
H	-1.800992	3.426578	3.722862
H	-0.837868	-2.343621	0.750470
H	0.476305	-2.306535	1.929952
H	2.148555	-2.262687	0.071269
H	0.845409	-2.225354	-1.105554
H	-1.488213	-1.088071	-2.260146
H	0.049214	-4.457542	-0.253119
H	1.394183	-4.505147	0.871606
H	1.476077	3.706374	0.220527
H	2.948378	0.077121	-1.322005
H	-3.281032	-2.860975	-1.174199
H	-4.690780	-1.368193	0.624809
H	4.174563	3.520279	0.668250
H	1.676118	-4.455856	-2.197104
H	3.597946	-5.867021	-1.784379
H	3.317144	-5.762803	0.032484

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	1.428691
O1	C11	1.327001
O2	C22	1.341868
O2	C14	1.351782
O3	C11	1.197982
O4	C12	1.204111
N5	C8	1.466242
N5	C10	1.462151
N5	C12	1.368141
N6	C20	1.365384
N6	C12	1.411322
N6	C19	1.379579
N7	C23	1.368889
N7	C20	1.294866
C8	C9	1.524779
C8	C11	1.532715
C8	H26	1.092683
C9	H28	1.090630
C9	C13	1.523100
C9	H27	1.093418
C10	H29	1.088067
C10	H30	1.090150
C10	C14	1.490282
C13	H31	1.087957
C13	H32	1.091474
C13	H33	1.089371
C14	C17	1.356515
C15	C16	1.513141
C15	H35	1.093654
C15	H34	1.092716
C16	C18	1.528531
C16	H36	1.093083
C16	H37	1.094060
C17	H38	1.077001
C17	C21	1.425209
C18	H40	1.093408
C18	C24	1.495177
C18	H39	1.095789
C19	C23	1.358337
C19	H41	1.076494
C20	H42	1.078426
C21	C22	1.353704
C21	H43	1.077263
C22	H44	1.077007
C23	H45	1.078256
C24	C25	1.325631
C24	H46	1.086705
C25	H47	1.081333
C25	H48	1.083272

Total SCF energy

	Value	Units
Total Energy	-1164.99688455	Eh
Nuclear Repulsion	2365.98496701	Eh
Electronic Energy	-3530.98185156	Eh
One Electron Energy	-6288.22445977	Eh
Two Electron Energy	2757.24260821	Eh
Potential Energy	-2325.07995374	Eh
Kinetic Energy	1160.08306919	Eh
Virial Ratio	2.00423574
Dispersion correction	-0.028696528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07947	-2.20875	-1.12928
y	-10.88664	10.99816	0.11152
z	7.19661	-6.76026	0.43635
μ [Debye]			3.09026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99688455	Eh
Final Single Point Energy	-1165.02558108
Nuclear Repulsion	2365.98496701	Eh
Dispersion correction	-0.028696528	Eh

Report data

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