pefurazoate_CONF235_gas

Title:	pefurazoate_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435589
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_CONF235_gas
O	-0.251447	-1.363814	0.901466
O	-2.883779	-0.797840	-0.604825
O	-1.087726	-0.852028	2.910039
O	-0.056775	2.571006	-1.574804
N	-0.455288	1.289351	0.247281
N	1.744031	1.711966	-0.496838
N	3.703963	0.714059	-0.329690
C	-0.075265	0.893629	1.594643
C	-0.552395	1.879580	2.661921
C	-1.887571	1.342764	-0.054786
C	-0.543258	-0.531798	1.890593
C	0.351048	1.900577	-0.658091
C	-0.053343	3.294016	2.408661
C	-2.316467	0.339255	-1.065537
C	-0.706095	-2.716455	1.041640
C	-0.388030	-3.497751	-0.217378
C	-2.259723	0.307991	-2.419057
C	1.042978	-4.031080	-0.314936
C	2.692251	2.649567	-0.840084
C	2.423607	0.556490	-0.215873
C	-2.823816	-0.940775	-2.813773
C	-3.185873	-1.563606	-1.669080
C	3.886695	2.018049	-0.707657
C	2.092842	-2.978839	-0.464385
C	3.121266	-2.801987	0.355377
H	1.014460	0.876937	1.653548
H	-1.641181	1.870802	2.745987
H	-0.185213	1.525084	3.626016
H	-2.151348	2.343185	-0.397398
H	-2.437773	1.174886	0.871369
H	-0.333101	3.949135	3.233181
H	1.034255	3.328863	2.320725
H	-0.473028	3.726124	1.499413
H	-1.782623	-2.705242	1.219862
H	-0.234706	-3.174116	1.915748
H	-0.641863	-2.899504	-1.096946
H	-1.066967	-4.354742	-0.235137
H	-1.860751	1.080289	-3.054691
H	1.090909	-4.699041	-1.180970
H	1.261514	-4.650755	0.559758
H	2.427498	3.649580	-1.134502
H	1.923584	-0.367020	0.029578
H	-2.949327	-1.315693	-3.815674
H	-3.661732	-2.508744	-1.465098
H	4.871388	2.426855	-0.865650
H	1.994916	-2.331724	-1.332658
H	3.857122	-2.026754	0.184004
H	3.261627	-3.427860	1.228996

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	1.325057
O1	C15	1.433873
O2	C22	1.345473
O2	C14	1.351697
O3	C11	1.199276
O4	C12	1.206713
N5	C10	1.464763
N5	C12	1.357746
N5	C8	1.454784
N6	C12	1.414913
N6	C19	1.376966
N6	C20	1.369631
N7	C20	1.295027
N7	C23	1.369905
C8	H26	1.091444
C8	C11	1.529198
C8	C9	1.529325
C9	H27	1.092062
C9	C13	1.521125
C9	H28	1.090857
C10	H29	1.089864
C10	C14	1.487481
C10	H30	1.090261
C13	H32	1.091703
C13	H31	1.089623
C13	H33	1.090681
C14	C17	1.355070
C15	H35	1.093493
C15	C16	1.515492
C15	H34	1.091238
C16	H37	1.093483
C16	H36	1.093604
C16	C18	1.530275
C17	H38	1.076872
C17	C21	1.425980
C18	H39	1.094753
C18	C24	1.493908
C18	H40	1.094004
C19	C23	1.357589
C19	H41	1.075547
C20	H42	1.078490
C21	C22	1.352526
C21	H43	1.077090
C22	H44	1.077653
C23	H45	1.077824
C24	H46	1.087311
C24	C25	1.327005
C25	H47	1.082515
C25	H48	1.083803

Total SCF energy

	Value	Units
Total Energy	-1164.99770352	Eh
Nuclear Repulsion	2395.02819335	Eh
Electronic Energy	-3560.02589687	Eh
One Electron Energy	-6346.37241568	Eh
Two Electron Energy	2786.34651881	Eh
Potential Energy	-2325.07503649	Eh
Kinetic Energy	1160.07733297	Eh
Virial Ratio	2.00424142
Dispersion correction	-0.029826620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.15888	-3.03933	-0.88045
y	-7.32838	7.02186	-0.30652
z	5.70878	-5.59018	0.11860
μ [Debye]			2.38876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99770352	Eh
Final Single Point Energy	-1165.02753014
Nuclear Repulsion	2395.02819335	Eh
Dispersion correction	-0.029826620	Eh

Report data

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