pefurazoate_CONF1554_gas

Title:	pefurazoate_CONF1554_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211287
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_CONF1554_gas
O	0.077776	-2.271906	-0.500495
O	-2.945187	1.208678	1.095955
O	-0.890495	-2.392081	-2.519349
O	0.990297	0.162373	-2.030795
N	-0.485584	0.347568	-0.328365
N	1.486272	1.637152	-0.381888
N	3.370576	2.698644	0.053165
C	-1.399924	-0.532486	-1.055553
C	-2.117897	0.171957	-2.206158
C	-0.644619	0.423120	1.118530
C	-0.701578	-1.823835	-1.484181
C	0.662948	0.661030	-0.982914
C	-3.428887	-0.500130	-2.591154
C	-1.694680	1.374294	1.573839
C	0.901980	-3.412774	-0.744234
C	1.176923	-4.101541	0.575673
C	-1.671985	2.410249	2.446928
C	1.827147	-3.219859	1.643642
C	1.140172	2.788955	0.295740
C	2.848406	1.658473	-0.512771
C	-3.005156	2.917137	2.504680
C	-3.727870	2.149690	1.660009
C	2.316696	3.417657	0.550319
C	3.142171	-2.648904	1.219785
C	3.445713	-1.358016	1.212744
H	-2.163919	-0.831618	-0.331310
H	-2.327352	1.191451	-1.876513
H	-1.462069	0.244511	-3.073344
H	0.295158	0.708833	1.587887
H	-0.863183	-0.586066	1.482157
H	-3.937944	0.077748	-3.362260
H	-3.273235	-1.503252	-2.981682
H	-4.104611	-0.566027	-1.735670
H	1.826694	-3.068677	-1.214524
H	0.410588	-4.099505	-1.434747
H	1.826469	-4.956072	0.363013
H	0.247315	-4.520308	0.969597
H	-0.810425	2.770863	2.985292
H	1.976223	-3.831848	2.538985
H	1.148763	-2.415144	1.935098
H	0.118734	3.068153	0.486342
H	3.379880	0.871088	-1.023018
H	-3.368135	3.743213	3.092493
H	-4.764132	2.154033	1.366289
H	2.463743	4.359031	1.055126
H	3.895259	-3.366579	0.903169
H	4.420915	-1.000068	0.912313
H	2.733702	-0.603357	1.525488

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	1.428391
O1	C11	1.332591
O2	C14	1.348914
O2	C22	1.347684
O3	C11	1.195895
O4	C12	1.205766
N5	C8	1.462640
N5	C10	1.457568
N5	C12	1.358609
N6	C12	1.411350
N6	C19	1.380440
N6	C20	1.368574
N7	C23	1.369235
N7	C20	1.294180
C8	C11	1.529376
C8	C9	1.528273
C8	H26	1.094393
C9	C13	1.522701
C9	H27	1.091744
C9	H28	1.089672
C10	C14	1.488176
C10	H30	1.094738
C10	H29	1.088627
C13	H33	1.092153
C13	H31	1.089810
C13	H32	1.087655
C14	C17	1.354992
C15	C16	1.513984
C15	H34	1.093010
C15	H35	1.090813
C16	C18	1.529939
C16	H36	1.094238
C16	H37	1.093029
C17	C21	1.427451
C17	H38	1.078037
C18	C24	1.494969
C18	H39	1.094712
C18	H40	1.092116
C19	C23	1.358045
C19	H41	1.075926
C20	H42	1.078328
C21	C22	1.350837
C21	H43	1.076884
C22	H44	1.077093
C23	H45	1.078257
C24	C25	1.326114
C24	H46	1.087403
C25	H48	1.083641
C25	H47	1.081390

Total SCF energy

	Value	Units
Total Energy	-1164.99693639	Eh
Nuclear Repulsion	2352.16429785	Eh
Electronic Energy	-3517.16123424	Eh
One Electron Energy	-6260.56318362	Eh
Two Electron Energy	2743.40194938	Eh
Potential Energy	-2325.07886399	Eh
Kinetic Energy	1160.08192760	Eh
Virial Ratio	2.00423678
Dispersion correction	-0.028149021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.41891	1.07243	-1.34648
y	-11.75448	11.49684	-0.25764
z	4.19599	-2.47882	1.71717
μ [Debye]			5.58505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99693639	Eh
Final Single Point Energy	-1165.02508541
Nuclear Repulsion	2352.16429785	Eh
Dispersion correction	-0.028149021	Eh

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