pefurazoate_CONF183_gas

Title:	pefurazoate_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211277
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_CONF183_gas
O	-0.260312	-1.206045	0.381945
O	-2.061721	-0.097447	-2.070794
O	-1.489217	-0.852116	2.218757
O	0.013895	3.230069	-1.510919
N	-0.579528	1.552841	-0.082779
N	1.665282	1.932588	-0.655182
N	3.486485	0.690979	-0.697143
C	-0.280084	0.991557	1.230572
C	-0.797040	1.864952	2.378063
C	-1.990777	1.682255	-0.432984
C	-0.770928	-0.454169	1.344549
C	0.308427	2.310989	-0.792001
C	-0.091169	1.583064	3.697847
C	-2.564156	0.404055	-0.925631
C	-0.558234	-2.607315	0.370813
C	0.296737	-3.385314	1.352956
C	-3.536988	-0.410673	-0.450947
C	1.804919	-3.221099	1.153419
C	2.731437	2.803043	-0.692460
C	2.191779	0.668456	-0.679216
C	-3.635687	-1.493233	-1.374913
C	-2.711297	-1.245397	-2.330926
C	3.837377	2.015675	-0.694682
C	2.271875	-3.661256	-0.198558
C	3.035469	-2.947585	-1.016269
H	0.806512	0.944251	1.331369
H	-0.627777	2.908006	2.099320
H	-1.873118	1.742163	2.509305
H	-2.083557	2.462606	-1.187419
H	-2.570692	2.015353	0.429245
H	0.987761	1.722095	3.607956
H	-0.442981	2.266222	4.470052
H	-0.275789	0.570245	4.049571
H	-0.353160	-2.916526	-0.653441
H	-1.619992	-2.761787	0.567181
H	0.028843	-4.440371	1.234767
H	0.024529	-3.120707	2.376255
H	-4.104119	-0.267915	0.454109
H	2.308703	-3.820818	1.918265
H	2.112174	-2.187831	1.332816
H	2.598521	3.870259	-0.710046
H	1.571143	-0.212400	-0.716969
H	-4.303611	-2.336940	-1.328866
H	-2.421073	-1.772123	-3.224830
H	4.869764	2.325558	-0.698171
H	1.956995	-4.656003	-0.507351
H	3.350779	-3.340460	-1.973785
H	3.398747	-1.958622	-0.759229

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	1.432634
O1	C11	1.323878
O2	C14	1.347347
O2	C22	1.344398
O3	C11	1.199392
O4	C12	1.203453
N5	C10	1.459800
N5	C8	1.459314
N5	C12	1.366107
N6	C12	1.415260
N6	C19	1.376869
N6	C20	1.369601
N7	C23	1.370383
N7	C20	1.295026
C8	C9	1.531926
C8	C11	1.531027
C8	H26	1.092286
C9	C13	1.523005
C9	H27	1.092845
C9	H28	1.090984
C10	C14	1.485012
C10	H30	1.091190
C10	H29	1.089370
C13	H31	1.091558
C13	H32	1.089393
C13	H33	1.087932
C14	C17	1.354809
C15	C16	1.516859
C15	H35	1.090758
C15	H34	1.089387
C16	C18	1.530162
C16	H36	1.094934
C16	H37	1.091446
C17	C21	1.426671
C17	H38	1.077564
C18	C24	1.496539
C18	H39	1.094738
C18	H40	1.092809
C19	C23	1.357592
C19	H41	1.075605
C20	H42	1.078203
C21	C22	1.352731
C21	H43	1.077072
C22	H44	1.077374
C23	H45	1.077897
C24	C25	1.327047
C24	H46	1.088129
C25	H48	1.084476
C25	H47	1.081946

Total SCF energy

	Value	Units
Total Energy	-1164.99775084	Eh
Nuclear Repulsion	2389.63590467	Eh
Electronic Energy	-3554.63365550	Eh
One Electron Energy	-6335.63361319	Eh
Two Electron Energy	2780.99995769	Eh
Potential Energy	-2325.07894245	Eh
Kinetic Energy	1160.08119161	Eh
Virial Ratio	2.00423812
Dispersion correction	-0.029341859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.02914	-3.92701	-0.89787
y	-12.20926	11.66413	-0.54513
z	13.55356	-12.85697	0.69660
μ [Debye]			3.20366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99775084	Eh
Final Single Point Energy	-1165.0270927
Nuclear Repulsion	2389.63590467	Eh
Dispersion correction	-0.029341859	Eh

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