pefurazoate_CONF57_gas

Title:	pefurazoate_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435538
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_CONF57_gas
O	0.041177	-1.130954	0.197549
O	-3.610243	0.285004	0.129249
O	-1.423949	-1.109428	1.890448
O	0.194624	1.199934	-2.260823
N	-0.477473	1.569871	-0.110915
N	1.798046	1.447332	-0.680325
N	3.646030	2.187019	0.273115
C	-0.333926	0.950377	1.209980
C	-1.121173	1.668087	2.298627
C	-1.843426	1.786718	-0.587088
C	-0.669471	-0.544259	1.151699
C	0.451564	1.369024	-1.096661
C	-0.734292	3.131922	2.444160
C	-2.651081	0.550332	-0.785436
C	-0.181997	-2.524096	-0.043373
C	0.807322	-2.974449	-1.094450
C	-2.629836	-0.429781	-1.722973
C	2.270961	-2.888886	-0.650674
C	2.843157	0.799338	-1.296511
C	2.356289	2.285468	0.248957
C	-3.640842	-1.361700	-1.348628
C	-4.195403	-0.872394	-0.214934
C	3.963647	1.254919	-0.679683
C	2.564694	-3.743937	0.540258
C	2.966996	-3.288186	1.719202
H	0.720625	0.999059	1.490164
H	-2.194993	1.562693	2.139465
H	-0.922363	1.146358	3.235573
H	-1.781403	2.338975	-1.522351
H	-2.351050	2.439685	0.123402
H	-0.908773	3.703606	1.531718
H	-1.312217	3.602440	3.238646
H	0.319472	3.242591	2.706204
H	-1.209661	-2.664758	-0.385928
H	-0.054376	-3.085009	0.885101
H	0.663191	-2.390502	-2.007470
H	0.561249	-4.009155	-1.351016
H	-1.968050	-0.474191	-2.571577
H	2.540873	-1.852855	-0.436924
H	2.900834	-3.205683	-1.487672
H	2.687093	0.095241	-2.094372
H	1.761566	2.964107	0.840545
H	-3.919359	-2.268955	-1.858342
H	-4.983331	-1.225882	0.428598
H	4.985473	0.968992	-0.869419
H	2.418333	-4.813729	0.411840
H	3.162651	-3.952238	2.550078
H	3.126665	-2.230930	1.893744

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	1.431326
O1	C11	1.326512
O2	C14	1.351680
O2	C22	1.341806
O3	C11	1.197666
O4	C12	1.204111
N5	C8	1.465995
N5	C10	1.462734
N5	C12	1.369359
N6	C19	1.375441
N6	C12	1.411553
N6	C20	1.370282
N7	C23	1.370224
N7	C20	1.293719
C8	C9	1.523160
C8	C11	1.532946
C8	H26	1.092223
C9	C13	1.521075
C9	H28	1.090685
C9	H27	1.090656
C10	C14	1.490067
C10	H29	1.087912
C10	H30	1.090341
C13	H31	1.090787
C13	H32	1.089308
C13	H33	1.091482
C14	C17	1.356484
C15	H35	1.092234
C15	H34	1.092347
C15	C16	1.512062
C16	C18	1.531828
C16	H36	1.093331
C16	H37	1.094072
C17	H38	1.077062
C17	C21	1.425040
C18	H39	1.091743
C18	H40	1.094379
C18	C24	1.495229
C19	H41	1.075496
C19	C23	1.357766
C20	H42	1.078992
C21	C22	1.353595
C21	H43	1.077261
C22	H44	1.076995
C23	H45	1.077906
C24	C25	1.326448
C24	H46	1.087367
C25	H48	1.083397
C25	H47	1.081481

Total SCF energy

	Value	Units
Total Energy	-1164.99785506	Eh
Nuclear Repulsion	2411.37135198	Eh
Electronic Energy	-3576.36920704	Eh
One Electron Energy	-6379.07156041	Eh
Two Electron Energy	2802.70235336	Eh
Potential Energy	-2325.08207675	Eh
Kinetic Energy	1160.08422168	Eh
Virial Ratio	2.00423558
Dispersion correction	-0.030534709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.95192	-4.75149	-0.79957
y	-8.12789	7.52636	-0.60153
z	6.45420	-6.50727	-0.05307
μ [Debye]			2.54683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99785506	Eh
Final Single Point Energy	-1165.02838977
Nuclear Repulsion	2411.37135198	Eh
Dispersion correction	-0.030534709	Eh

Report data

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