pefurazoate_CONF93_gas

Title:	pefurazoate_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211088
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_CONF93_gas
O	0.375479	-0.839141	0.917506
O	-3.269308	-0.030287	0.147479
O	-1.197335	-0.543447	2.481392
O	0.651068	0.792691	-2.061094
N	-0.350147	1.584604	-0.171845
N	1.984544	1.590800	-0.409736
N	3.618099	2.759416	0.503098
C	-0.329294	1.374273	1.276929
C	-1.334735	2.240602	2.025146
C	-1.650978	1.487925	-0.833785
C	-0.474569	-0.110249	1.630127
C	0.723308	1.264907	-0.955445
C	-1.128583	3.728245	1.783181
C	-2.296050	0.147101	-0.774767
C	0.423727	-2.247487	1.173534
C	1.578180	-2.829169	0.385365
C	-2.109922	-1.002422	-1.469329
C	1.406555	-2.818821	-1.136923
C	3.142393	0.884300	-0.633546
C	2.345595	2.723076	0.271080
C	-3.029702	-1.948173	-0.929034
C	-3.700297	-1.297416	0.050323
C	4.126860	1.612711	-0.046690
C	0.353054	-3.767312	-1.614037
C	0.568065	-4.793131	-2.426827
H	0.662661	1.651178	1.641822
H	-2.358079	1.945373	1.790358
H	-1.214892	2.027168	3.087684
H	-1.514033	1.778322	-1.872739
H	-2.313375	2.230759	-0.388663
H	-1.234196	4.001189	0.732313
H	-1.857385	4.310769	2.345338
H	-0.138511	4.052190	2.109017
H	-0.534099	-2.696405	0.900285
H	0.570925	-2.418107	2.242138
H	1.719717	-3.859733	0.721303
H	2.490992	-2.291749	0.657096
H	-1.401064	-1.151103	-2.266873
H	2.360883	-3.081246	-1.599852
H	1.167834	-1.806802	-1.476161
H	3.147484	-0.048105	-1.169940
H	1.631331	3.490491	0.527874
H	-3.179785	-2.969451	-1.237977
H	-4.480198	-1.596558	0.730366
H	5.177697	1.379610	0.009733
H	-0.657030	-3.591064	-1.255491
H	-0.232569	-5.450640	-2.737545
H	1.553649	-5.013465	-2.818824

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	1.432242
O1	C11	1.327288
O2	C14	1.352492
O2	C22	1.341941
O3	C11	1.197791
O4	C12	1.204436
N5	C8	1.464111
N5	C10	1.462762
N5	C12	1.366946
N6	C12	1.412346
N6	C19	1.374717
N6	C20	1.369641
N7	C23	1.369685
N7	C20	1.293994
C8	C11	1.532860
C8	C9	1.523570
C8	H26	1.092611
C9	C13	1.521226
C9	H27	1.090650
C9	H28	1.090368
C10	C14	1.489097
C10	H30	1.090278
C10	H29	1.087433
C13	H33	1.091491
C13	H31	1.090860
C13	H32	1.089269
C14	C17	1.355899
C15	C16	1.514043
C15	H34	1.092531
C15	H35	1.092105
C16	C18	1.531967
C16	H37	1.093565
C16	H36	1.093137
C17	C21	1.425608
C17	H38	1.077340
C18	C24	1.495706
C18	H40	1.093733
C18	H39	1.092663
C19	C23	1.357998
C19	H41	1.075697
C20	H42	1.079371
C21	C22	1.353633
C21	H43	1.077488
C22	H44	1.077121
C23	H45	1.077858
C24	C25	1.326334
C24	H46	1.086227
C25	H48	1.083321
C25	H47	1.081609

Total SCF energy

	Value	Units
Total Energy	-1164.99686788	Eh
Nuclear Repulsion	2415.56859676	Eh
Electronic Energy	-3580.56546464	Eh
One Electron Energy	-6387.22545202	Eh
Two Electron Energy	2806.65998738	Eh
Potential Energy	-2325.07695657	Eh
Kinetic Energy	1160.08008870	Eh
Virial Ratio	2.00423831
Dispersion correction	-0.031256244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69295	-0.05501	-0.74796
y	-8.50547	7.95226	-0.55321
z	0.86323	-0.69676	0.16646
μ [Debye]			2.40222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99686788	Eh
Final Single Point Energy	-1165.02812412
Nuclear Repulsion	2415.56859676	Eh
Dispersion correction	-0.031256244	Eh

Report data

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