pefurazoate_CONF306_gas

Title:	pefurazoate_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211225
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_CONF306_gas
O	0.081961	-0.925432	0.333461
O	-3.658205	0.354243	-0.006804
O	-1.507174	-0.761911	1.900764
O	0.181327	1.153952	-2.392992
N	-0.550392	1.708347	-0.304022
N	1.738316	1.607738	-0.812323
N	3.917392	1.271207	-0.781735
C	-0.400643	1.242121	1.077441
C	-1.209581	2.069545	2.069655
C	-1.914340	1.833224	-0.815094
C	-0.705517	-0.257384	1.167062
C	0.405222	1.445698	-1.246001
C	-0.717768	1.905711	3.501752
C	-2.675463	0.555588	-0.912218
C	-0.132138	-2.333270	0.185821
C	0.897253	-2.856826	-0.790861
C	-2.592838	-0.513475	-1.743435
C	2.351220	-2.768263	-0.313642
C	2.264893	2.527330	0.071456
C	2.793908	0.893203	-1.302624
C	-3.590265	-1.433979	-1.308698
C	-4.198748	-0.849539	-0.250316
C	3.603543	2.297357	0.068131
C	2.620698	-3.581266	0.913337
C	3.346882	-4.690896	0.939048
H	0.652224	1.344277	1.349133
H	-1.118192	3.119551	1.778561
H	-2.268337	1.812437	2.017480
H	-1.856909	2.304737	-1.794222
H	-2.453951	2.525360	-0.168246
H	-0.838459	0.884217	3.856306
H	0.335536	2.176523	3.595414
H	-1.281414	2.552779	4.172819
H	-1.144212	-2.500165	-0.189645
H	-0.057592	-2.826243	1.157833
H	0.790048	-2.324043	-1.740100
H	0.652935	-3.902799	-0.993374
H	-1.902714	-0.622430	-2.563217
H	2.616881	-1.724331	-0.125547
H	3.001856	-3.107649	-1.122739
H	1.660966	3.268714	0.565753
H	2.657380	0.106382	-2.027340
H	-3.825037	-2.396610	-1.731515
H	-4.999137	-1.159977	0.399980
H	4.363216	2.822038	0.625052
H	2.180471	-3.227968	1.841439
H	3.506994	-5.245608	1.853471
H	3.820027	-5.082418	0.046329

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	1.431658
O1	C11	1.327140
O2	C14	1.351331
O2	C22	1.341855
O3	C11	1.198132
O4	C12	1.204505
N5	C8	1.465685
N5	C10	1.461897
N5	C12	1.367299
N6	C12	1.411196
N6	C19	1.379854
N6	C20	1.365734
N7	C23	1.368853
N7	C20	1.294770
C8	C11	1.532806
C8	C9	1.524303
C8	H26	1.092145
C9	C13	1.523031
C9	H27	1.093435
C9	H28	1.090775
C10	C14	1.490334
C10	H30	1.090250
C10	H29	1.088262
C13	H32	1.091586
C13	H33	1.089369
C13	H31	1.087991
C14	C17	1.356703
C15	C16	1.512503
C15	H35	1.092422
C15	H34	1.092301
C16	C18	1.532841
C16	H36	1.093803
C16	H37	1.093052
C17	C21	1.425196
C17	H38	1.077119
C18	C24	1.496352
C18	H39	1.093503
C18	H40	1.092313
C19	C23	1.358265
C19	H41	1.076433
C20	H42	1.078397
C21	C22	1.353512
C21	H43	1.077289
C22	H44	1.076977
C23	H45	1.078218
C24	C25	1.326380
C24	H46	1.086275
C25	H48	1.083560
C25	H47	1.081439

Total SCF energy

	Value	Units
Total Energy	-1164.99633481	Eh
Nuclear Repulsion	2390.23781610	Eh
Electronic Energy	-3555.23415091	Eh
One Electron Energy	-6336.78406352	Eh
Two Electron Energy	2781.54991261	Eh
Potential Energy	-2325.07927140	Eh
Kinetic Energy	1160.08293659	Eh
Virial Ratio	2.00423539
Dispersion correction	-0.029511078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21010	-5.19165	-0.98155
y	-10.22870	10.35817	0.12947
z	10.28587	-9.73299	0.55289
μ [Debye]			2.88231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99633481	Eh
Final Single Point Energy	-1165.02584589
Nuclear Repulsion	2390.2378161	Eh
Dispersion correction	-0.029511078	Eh

Report data

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