pefurazoate_CONF721_gas

Title:	pefurazoate_CONF721_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435518
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_CONF721_gas
O	1.297219	-2.430621	-0.528793
O	-2.784051	2.161830	-0.111423
O	1.540769	-0.908021	1.098509
O	1.860400	0.716205	-1.482587
N	-0.075556	0.825568	-0.314045
N	1.113836	2.775769	-0.897409
N	0.614855	4.912420	-1.132833
C	-0.228324	-0.612654	-0.492799
C	-0.608442	-1.017699	-1.916847
C	-0.700469	1.388025	0.881816
C	0.989794	-1.314563	0.112061
C	1.015890	1.367869	-0.920234
C	-1.864268	-0.309536	-2.405130
C	-2.182817	1.380521	0.808934
C	2.432369	-3.192292	-0.105047
C	2.014872	-4.451186	0.628150
C	-3.119779	0.695330	1.508489
C	1.299866	-4.208528	1.958294
C	2.310123	3.457775	-0.926667
C	0.126512	3.717882	-1.042621
C	-4.385261	1.085598	0.977050
C	-4.113218	1.974882	-0.003605
C	1.974513	4.766499	-1.050627
C	1.081059	-5.487385	2.701821
C	-0.102474	-6.016039	2.982262
H	-1.075706	-0.897000	0.143364
H	0.219473	-0.840938	-2.602394
H	-0.782455	-2.094584	-1.918651
H	-0.322062	2.394897	1.054313
H	-0.398189	0.799254	1.751353
H	-1.720075	0.766265	-2.496270
H	-2.150095	-0.684010	-3.387863
H	-2.709193	-0.474835	-1.732808
H	3.091363	-2.579660	0.511323
H	2.965142	-3.450472	-1.020699
H	2.927236	-5.029718	0.804783
H	1.386430	-5.069616	-0.017756
H	-2.931852	-0.000379	2.310379
H	0.339304	-3.717472	1.786787
H	1.895734	-3.523042	2.568677
H	3.256077	2.951927	-0.850199
H	-0.918016	3.457848	-1.104244
H	-5.360617	0.749341	1.285985
H	-4.735715	2.536967	-0.679704
H	2.636178	5.616663	-1.088327
H	1.978450	-6.016627	3.012850
H	-0.195340	-6.952945	3.514515
H	-1.026430	-5.530348	2.691529

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	1.323174
O1	C15	1.431177
O2	C22	1.346573
O2	C14	1.348697
O3	C11	1.200804
O4	C12	1.205862
N5	C10	1.461834
N5	C8	1.457317
N5	C12	1.361180
N6	C20	1.372396
N6	C19	1.377349
N6	C12	1.411487
N7	C20	1.293653
N7	C23	1.369935
C8	H26	1.097093
C8	C9	1.528550
C8	C11	1.530472
C9	H28	1.090855
C9	C13	1.522174
C9	H27	1.089340
C10	H29	1.089375
C10	H30	1.092758
C10	C14	1.484158
C13	H33	1.092355
C13	H32	1.089813
C13	H31	1.089241
C14	C17	1.355272
C15	H34	1.090643
C15	H35	1.090377
C15	C16	1.515485
C16	H36	1.094672
C16	H37	1.092973
C16	C18	1.529510
C17	H38	1.078126
C17	C21	1.426948
C18	H40	1.094311
C18	H39	1.092351
C18	C24	1.495388
C19	H41	1.075434
C19	C23	1.356746
C20	H42	1.078172
C21	H43	1.076954
C21	C22	1.351487
C22	H44	1.077289
C23	H45	1.077961
C24	H46	1.087266
C24	C25	1.326225
C25	H48	1.083566
C25	H47	1.081531

Total SCF energy

	Value	Units
Total Energy	-1165.00053970	Eh
Nuclear Repulsion	2274.74968522	Eh
Electronic Energy	-3439.75022491	Eh
One Electron Energy	-6105.96924294	Eh
Two Electron Energy	2666.21901803	Eh
Potential Energy	-2325.07408698	Eh
Kinetic Energy	1160.07354728	Eh
Virial Ratio	2.00424714
Dispersion correction	-0.025711551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45365	2.57207	-0.88158
y	-26.01164	24.47911	-1.53253
z	4.24511	-3.79161	0.45350
μ [Debye]			4.63938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0005397	Eh
Final Single Point Energy	-1165.02625125
Nuclear Repulsion	2274.74968522	Eh
Dispersion correction	-0.025711551	Eh

Report data

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