pefurazoate_CONF179_gas

Title:	pefurazoate_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211279
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_CONF179_gas
O	-0.074297	-0.784410	0.109857
O	-3.180103	-0.086759	0.143325
O	-0.738735	-0.858505	2.248297
O	0.083595	1.547442	-2.299648
N	-0.604104	1.815567	-0.143771
N	1.677880	1.809534	-0.708846
N	3.849425	1.429121	-0.718904
C	-0.371548	1.283787	1.197451
C	-1.238980	1.940606	2.266799
C	-1.985907	1.876144	-0.620971
C	-0.450559	-0.244406	1.260024
C	0.332028	1.694294	-1.131647
C	-1.047426	3.447888	2.333879
C	-2.612836	0.557808	-0.901555
C	-0.023528	-2.209214	0.003516
C	1.287091	-2.772025	0.519879
C	-2.710700	-0.202288	-2.017599
C	1.354230	-4.284558	0.302832
C	2.237995	2.713553	0.168937
C	2.708529	1.076825	-1.221545
C	-3.382479	-1.398571	-1.628065
C	-3.636896	-1.270367	-0.305469
C	3.572265	2.456641	0.140334
C	2.607791	-4.876480	0.862637
C	3.541672	-5.494121	0.152827
H	0.664537	1.505175	1.469192
H	-2.291401	1.686125	2.130176
H	-0.959793	1.496319	3.221832
H	-1.999524	2.473185	-1.529854
H	-2.575369	2.422317	0.116210
H	-0.008918	3.705144	2.550571
H	-1.320914	3.948380	1.404468
H	-1.657511	3.876602	3.128030
H	-0.143124	-2.410340	-1.061300
H	-0.872791	-2.654090	0.525950
H	1.390253	-2.550324	1.584836
H	2.126464	-2.292182	0.010256
H	-2.329620	0.053483	-2.991745
H	1.279942	-4.514660	-0.763861
H	0.488584	-4.753556	0.784093
H	1.657153	3.464165	0.676988
H	2.542450	0.295866	-1.946420
H	-3.644158	-2.236903	-2.251930
H	-4.124808	-1.903995	0.416248
H	4.352324	2.963396	0.685547
H	2.746767	-4.766373	1.934763
H	4.433611	-5.894609	0.614810
H	3.450103	-5.625829	-0.918677

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	1.429669
O1	C11	1.325165
O2	C14	1.352417
O2	C22	1.345735
O3	C11	1.198685
O4	C12	1.203125
N5	C10	1.463137
N5	C8	1.461420
N5	C12	1.366364
N6	C12	1.415400
N6	C19	1.378942
N6	C20	1.364537
N7	C23	1.367810
N7	C20	1.295532
C8	C11	1.531513
C8	C9	1.525567
C8	H26	1.093768
C9	C13	1.520885
C9	H27	1.091337
C9	H28	1.089690
C10	C14	1.486532
C10	H30	1.090507
C10	H29	1.087525
C13	H31	1.091620
C13	H32	1.090455
C13	H33	1.089346
C14	C17	1.353838
C15	C16	1.516941
C15	H35	1.091833
C15	H34	1.090224
C16	C18	1.529501
C16	H37	1.092937
C16	H36	1.092670
C17	C21	1.426225
C17	H38	1.076848
C18	C24	1.495048
C18	H40	1.095862
C18	H39	1.093755
C19	C23	1.359080
C19	H41	1.076528
C20	H42	1.078389
C21	C22	1.352932
C21	H43	1.077258
C22	H44	1.077227
C23	H45	1.078216
C24	C25	1.325686
C24	H46	1.086689
C25	H48	1.083445
C25	H47	1.081376

Total SCF energy

	Value	Units
Total Energy	-1164.99753046	Eh
Nuclear Repulsion	2357.37440523	Eh
Electronic Energy	-3522.37193569	Eh
One Electron Energy	-6271.01778107	Eh
Two Electron Energy	2748.64584538	Eh
Potential Energy	-2325.08358657	Eh
Kinetic Energy	1160.08605611	Eh
Virial Ratio	2.00423372
Dispersion correction	-0.028039684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.23497	-3.44997	-1.21500
y	-10.18330	10.23645	0.05314
z	8.69729	-8.20096	0.49633
μ [Debye]			3.33875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99753046	Eh
Final Single Point Energy	-1165.02557015
Nuclear Repulsion	2357.37440523	Eh
Dispersion correction	-0.028039684	Eh

Report data

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