pefurazoate_CONF63_gas

Title:	pefurazoate_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211141
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_CONF63_gas
O	0.615439	-0.582578	0.667118
O	-3.250181	0.029566	0.273145
O	-0.925774	-0.406716	2.280532
O	0.427400	0.927545	-2.327856
N	-0.402002	1.757195	-0.368557
N	1.883103	1.880837	-0.875516
N	4.084421	1.850623	-0.761868
C	-0.193730	1.575176	1.071837
C	-1.139836	2.420656	1.916599
C	-1.764692	1.573107	-0.866966
C	-0.243734	0.084856	1.427220
C	0.592212	1.457059	-1.258630
C	-0.650213	2.591424	3.348826
C	-2.319554	0.200907	-0.691925
C	0.612896	-2.010806	0.735486
C	1.511543	-2.517530	-0.372557
C	-2.065335	-0.986374	-1.297045
C	1.495908	-4.045005	-0.462521
C	2.257417	3.037180	-0.223189
C	3.036125	1.218592	-1.184229
C	-2.888800	-1.950701	-0.647414
C	-3.580255	-1.271367	0.296859
C	3.613990	2.992229	-0.170883
C	0.172727	-4.586406	-0.904060
C	-0.587911	-5.418246	-0.205174
H	0.823763	1.899770	1.302180
H	-1.213710	3.404206	1.444738
H	-2.142802	1.992362	1.924789
H	-1.768235	1.842341	-1.921233
H	-2.409289	2.291457	-0.360100
H	0.343450	3.042107	3.380242
H	-1.322184	3.245627	3.903088
H	-0.609591	1.641687	3.877709
H	-0.407538	-2.380541	0.618459
H	0.975866	-2.335867	1.714680
H	2.535044	-2.173374	-0.203757
H	1.188317	-2.088999	-1.326194
H	-1.369723	-1.145482	-2.103958
H	1.778223	-4.484248	0.498463
H	2.263541	-4.353845	-1.177779
H	1.545547	3.781855	0.088900
H	3.025282	0.273693	-1.703745
H	-2.946985	-3.006824	-0.851060
H	-4.310652	-1.571222	1.029211
H	4.281819	3.725558	0.251945
H	-0.171957	-4.251950	-1.879629
H	-1.534964	-5.777584	-0.584449
H	-0.290650	-5.777973	0.772448

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	1.429866
O1	C11	1.327178
O2	C14	1.351586
O2	C22	1.342363
O3	C11	1.197899
O4	C12	1.204488
N5	C8	1.466712
N5	C10	1.462609
N5	C12	1.367762
N6	C12	1.411653
N6	C19	1.379410
N6	C20	1.365039
N7	C23	1.368880
N7	C20	1.294904
C8	C11	1.532922
C8	C9	1.524328
C8	H26	1.092571
C9	C13	1.523209
C9	H27	1.093380
C9	H28	1.090616
C10	C14	1.490451
C10	H30	1.090158
C10	H29	1.088108
C13	H31	1.091544
C13	H32	1.089373
C13	H33	1.087827
C14	C17	1.356626
C15	C16	1.513967
C15	H35	1.093724
C15	H34	1.091643
C16	C18	1.530202
C16	H37	1.094321
C16	H36	1.092928
C17	C21	1.424795
C17	H38	1.077172
C18	C24	1.496289
C18	H40	1.093726
C18	H39	1.093676
C19	C23	1.358325
C19	H41	1.076429
C20	H42	1.078355
C21	C22	1.353239
C21	H43	1.077150
C22	H44	1.076909
C23	H45	1.078216
C24	C25	1.326262
C24	H46	1.087383
C25	H48	1.083288
C25	H47	1.081611

Total SCF energy

	Value	Units
Total Energy	-1164.99680081	Eh
Nuclear Repulsion	2394.55523206	Eh
Electronic Energy	-3559.55203287	Eh
One Electron Energy	-6345.48587931	Eh
Two Electron Energy	2785.93384644	Eh
Potential Energy	-2325.08070483	Eh
Kinetic Energy	1160.08390402	Eh
Virial Ratio	2.00423495
Dispersion correction	-0.030192705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66826	0.75559	-0.91267
y	-11.19553	11.16532	-0.03022
z	8.09023	-7.56281	0.52742
μ [Debye]			2.68042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99680081	Eh
Final Single Point Energy	-1165.02699352
Nuclear Repulsion	2394.55523206	Eh
Dispersion correction	-0.030192705	Eh

Report data

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