pefurazoate_CONF1429_gas

Title:	pefurazoate_CONF1429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435615
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_CONF1429_gas
O	-0.106337	-1.025321	1.234556
O	-2.783585	-0.886403	-0.336267
O	-1.043624	-0.252610	3.111704
O	0.016394	2.276426	-1.921840
N	-0.439068	1.429231	0.124390
N	1.784678	1.784566	-0.591028
N	3.896617	2.408453	-0.729430
C	-0.103912	1.314042	1.533890
C	-0.691180	2.441163	2.384441
C	-1.854923	1.350650	-0.239548
C	-0.491220	-0.065492	2.064825
C	0.395059	1.850458	-0.858344
C	-0.283441	3.816717	1.879268
C	-2.206173	0.130237	-1.014936
C	-0.438294	-2.375813	1.579011
C	-0.004671	-3.280017	0.446948
C	-2.071059	-0.207303	-2.320137
C	1.501116	-3.336751	0.239653
C	2.532719	0.768631	-0.031637
C	2.675105	2.733147	-1.010605
C	-2.595515	-1.526882	-2.447806
C	-3.014590	-1.881886	-1.211905
C	3.823310	1.181234	-0.130183
C	1.965680	-4.305189	-0.803025
C	1.203969	-5.069736	-1.574173
H	0.981695	1.386386	1.632153
H	-1.779040	2.365852	2.443875
H	-0.336083	2.301148	3.406378
H	-2.133396	2.238253	-0.807196
H	-2.441755	1.370517	0.678932
H	0.801368	3.913702	1.805079
H	-0.703771	4.038363	0.897689
H	-0.632771	4.591594	2.560613
H	-1.514558	-2.451519	1.743678
H	0.058160	-2.648316	2.514857
H	-0.505227	-2.975601	-0.475892
H	-0.374749	-4.281789	0.684367
H	-1.646354	0.409563	-3.093784
H	1.993729	-3.585229	1.187142
H	1.881311	-2.346890	-0.031254
H	2.092623	-0.143191	0.330740
H	2.352304	3.636747	-1.503026
H	-2.657465	-2.123086	-3.342592
H	-3.490983	-2.766883	-0.823397
H	4.708184	0.654863	0.190069
H	3.043086	-4.362287	-0.924202
H	1.642315	-5.734954	-2.305140
H	0.123064	-5.065740	-1.521084

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	C11	1.326180
O1	C15	1.432715
O2	C14	1.351870
O2	C22	1.345768
O3	C11	1.198382
O4	C12	1.206590
N5	C10	1.463992
N5	C8	1.453371
N5	C12	1.356085
N6	C19	1.380075
N6	C12	1.416630
N6	C20	1.367008
N7	C20	1.294827
N7	C23	1.367676
C8	H26	1.092443
C8	C9	1.529288
C8	C11	1.528075
C9	H27	1.092082
C9	C13	1.521052
C9	H28	1.090896
C10	C14	1.487955
C10	H29	1.089775
C10	H30	1.090125
C13	H32	1.090551
C13	H33	1.089356
C13	H31	1.091660
C14	C17	1.354894
C15	H34	1.091417
C15	H35	1.093861
C15	C16	1.512343
C16	C18	1.521047
C16	H37	1.094017
C16	H36	1.093096
C17	C21	1.425708
C17	H38	1.076767
C18	H40	1.094424
C18	H39	1.096423
C18	C24	1.496953
C19	C23	1.358520
C19	H41	1.075370
C20	H42	1.078504
C21	H43	1.077005
C21	C22	1.352443
C22	H44	1.077547
C23	H45	1.078253
C24	H46	1.085701
C24	C25	1.326426
C25	H47	1.081191
C25	H48	1.082215

Total SCF energy

	Value	Units
Total Energy	-1164.99771363	Eh
Nuclear Repulsion	2363.28613836	Eh
Electronic Energy	-3528.28385199	Eh
One Electron Energy	-6282.36630432	Eh
Two Electron Energy	2754.08245233	Eh
Potential Energy	-2325.07762528	Eh
Kinetic Energy	1160.07991164	Eh
Virial Ratio	2.00423919
Dispersion correction	-0.028548032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31798	-1.21792	-0.89994
y	-10.28141	9.35736	-0.92405
z	4.71230	-4.14228	0.57002
μ [Debye]			3.58446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99771363	Eh
Final Single Point Energy	-1165.02626167
Nuclear Repulsion	2363.28613836	Eh
Dispersion correction	-0.028548032	Eh

Report data

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